Materials for Sustainable Energy Solutions

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Materials for Sustainable Energy Solutions

The consumption of fossil fuels causes pollution and emission of carbon dioxide (CO2), which has been linked to a threatening change in the global climate. Our current dependence on fossil fuels as the primary energy resource and carrier must eventually be superseded by a new energy-matrix that is secure, renewable and environmentally friendly. With the aim of contributing to find technical solutions for this problem, our division develops a number of projects on first-principles studies of materials properties for applications on the future clean-energy conversion and storage technologies.

On-surface Magnetochemistry and Spintronics

Read more about On-surface Magnetochemistry and Spintronics

Functional Magnetic Materials

Read more about Functional Magnetic Materials

Novel 2D-materials

Read more about Novel 2D-materials

Materials for Nuclear Energy Applications

Read more about Materials for Nuclear Energy Applications

Hybrid Perovskites Solar Cells

Read more about Hybrid Perovskites Solar Cells

Materials for Nuclear Energy Applications II

Read more about Materials for Nuclear Energy Applications II

Novel 2D materials II

Read more about Novel 2D materials II

Solar fuel production (Photoelectrocatalysis)

Read more about Solar fuel production (Photoelectrocatalysis)

Spin-bearing metalorganic molecules provide a unique platform for exploiting spin properties, leading to molecular spintronics and on-surface magnetochemistry, an emergent area in which reversible switching of the molecule’s spin is utilized.

To prepare the way for spin-switchable single-molecule electronic devices, we perform fundamental investigations of the complex interplay of chemical and magnetic interactions in metalorganic systems, using density-functional-theory-based methodologies.

Organic molecules are cheap, multifunctional materials that are promising for many technological applications. In the present focus for molecular spintronics applications stand, in particular, magnetic planar organic molecules adsorbed on substrates, such as metal-porphyrins and phthalocyanines and spin-crossover complexes. To investigate how efficient spin manipulation of spin-bearing molecules can be achieved, we use ab initio calculations that can provide valuable, novel insight into the atomic origins of molecular spin polarization and reveal promising routes to achieve active spin control in future molecular devices.

Name of Peter’s project [Link to Peter’s page]

Name of Biplab’s project [Link to On-surface magnetochemistry and spintronics webpage]

Functional Magnetic Materials

Magnetic materials are an essential part of our everyday life. Data storage, communication, and especially green energy production and electrical engines rely on magnetic materials based on high performance magnets which often contain critical components. Huge efforts are made to find suitable non-hazardous replacements. A new emerging field for magnetic materials is magnetic refrigeration. This can be an efficient way to cool environments, both homes as well as fridges and freezers in the future.

Today computational simulation plays an inherent role in understanding and optimizing materials properties. We study fundamental properties of magnetic materials for applications in permanent magnets (PM), magnetic cooling (magneto-caloric effect (MCE)), and spintronics based on density functional theory in combination with atomistic spin-dynamics, and Monte Carlo solvers. For PM the key task is to identify new uniaxial phases which have the same characteristics as today's PM but contain much less critical material i.e. rare earth. In case of the MCE fundamental understanding is addressed by investigating materials which show first order (often metamagnetic) magnetic phase transition.

Homepages…

Novel 2D Materials

2D materials are regarded as important ingredients for future technology and are under consideration for various applications, focused on electronics, optoelectronics, photovoltaics, energy storage, sensors, biological engineering, medicine and hard materials. Our primary goals are focused on discovering novel 2D materials, as well as studying how defects affect the electronic structure and optical properties (e.g., characterized by excitons) of known 2D materials.

These studies are very important in regard to defect-assisted improved gas sensing, chemical functionalization, switching of magnetization, tuning photocatalytic water splitting rate, etc. The computational protocol used by us typically involves electronic structure calculations based on density functional theory and, where needed, determination of bias-dependent conductivity via the non-equilibrium Green’s function approach. Examples of our studies include the prediction of quantum transport properties for various sensing applications, the discovery of novel 2D materials or the demonstration that a defected graphene can manipulate the spin state of a magnetic molecule via the application of strain. A substantial part of our work is focused on theoretical investigations of photocatalysis, as 2D semiconductor materials display superior properties for applications as efficient photocatalysts in the solar-to-chemical energy conversion.

Name of Biplab’s project

Name of Igor’s and Olle’s project: Predicting new 2D materials

Name of Moyses’ project

Name of Rajeev’s project

Name of Ralph’s project

2D materials are important ingredients for future technology. Our primary goals are in discovering new 2D materials and studying how defects affect their electronic structure and optical properties (e.g., characterized by excitons) as used for defect-assisted gas sensing, chemical functionalization, switching of magnetization, etc.

Our computational protocol typically involves electronic structure calculations based on density functional theory and, where needed, determination of bias-dependent conductivity via the non-equilibrium Green’s function approach. Our activities include predicting of quantum transport properties for various sensing applications [1,2,3], discovering new families of materials [4,5], demonstrating that a defected graphene can manipulate the spin state of a magnetic molecule via the application of strain [6].

A substantial part of our work is focused on theoretical investigations of photocatalysis, as 2D semiconductor materials display superior properties for applications as efficient photocatalysts in the solar-to-chemical energy conversion [7]. We recently looked for optimum photocatalytic activity of ultra-thin silicane and germanane with a series of functionalizing adatoms [8,9]. We also identified Boron monolayers as the lightest 2D catalytic materials, based on our electronic structure calculations [10].

Link to Graphene webpage. Contact: Biplab Sanyal.

References

  1. G. Sivaraman, F. A. L. de Souza, R. G. Amorim, W. L. Scopel, M. Fyta, and R. H. Scheicher, “Electronic Transport along Hybrid MoS2 Monolayers”, Journal of Physical Chemistry C 120, 23389 (2016).
  2. F. A. L. de Souza, R. G. Amorim, W. L. Scopel, and R. H. Scheicher, “Nano-structured interface of graphene and h-BN for sensing applications”, Nanotechnology 27, 365503 (2016).
  3. R. G. Amorim and R. H. Scheicher, “Silicene as a new potential DNA sequencing device”, Nanotechnology 26, 154002 (2015).
  4. S. Lebegue, T. Björkman, M. Klintenberg, R. Nieminen, and O. Eriksson, “Two-dimensional materials from data filtering and ab-initio calculations”, Phys. Rev. X 3, 031002 (2013).
  5. W. Sun, Y. Li, B. Wang, X. Jiang, M. I. Katsnelson, P. Korzhavyi, O. Eriksson, and I. Di Marco, “A new 2D monolayer BiXene, M2C (M = Mo, Tc, Os)”, Nanoscale 8, 15753 (2016).
  6. S. Bhandary, S. Ghosh, H. Herper, H. Wende, O. Eriksson, and B. Sanyal, “Graphene as a Reversible Spin Manipulator of Molecular Magnets”, Phys. Rev. Lett. 107, 257202 (2011).
  7. Y. Li, Y. Li, C. M. Araujo, W. Luo and R. Ahuja, “Single-layer MoS2 as an efficient photocatalyst”, Catal. Sci. Technol. 3, 2214 (2013).
  8. C. Rupp, S. Chakraborty, J. Anversa, R. Baierle, R. Ahuja, “Rationalizing Hydrogen and Oxygen Evolution Reaction Activity of Two-dimensional Hydrogenated Silicene and Germanene”, ACS Appl. Mater. Interfaces 8, 1536 (2016).
  9. C. Rupp, S. Chakraborty, R. Ahuja, R. Baierle, “The effect of impurities in ultra-thin hydrogenated silicene and germanene: A first principles study”, Phys. Chem. Chem. Phys. 17, 22210 (2015).
  10. S. Mir, S. Chakraborty, P. K. Jha, J. Warna, H. Soni, P. Jha, R. Ahuja, “Two-dimensional Boron: Lightest Catalyst for Hydrogen and Oxygen Evolution Reaction”, Applied Physics Letters 109, 053903 (2016).

Novel 2D Materials

Research

Novel 2D materials, e.g., graphene, graphene oxide, h-BN, transition metal dichalcogenides are in focus due to their ultimate thickness and extraordinary properties. We study in detail their interaction with adatoms, clusters, nucleobases, organometallics etc. in order to understand their applications in gas sensing, drug delivery, organic spintronics etc. Also, atomic scale defects in these 2D materials and their influence on structural, electronic and magnetic properties are studied to investigate the possibilities of nano-scale defect engineering.

Selected Publications

Contact

Dr. Biplab Sanyal
Biplab.Sanyal@physics.uu.se
+46 18 471 3624
Office: Å13241​

Soumyajyoti Haldar

Nuclear energy continues to be an important energy source. It is responsible for 27% of the European Union’s (EU) electricity and it is expected that the demand for nuclear power will remain constant in the coming decades. To improve the safety and energy efficiency of nuclear energy, we perform computational materials research on innovative reactor technologies, new nuclear fuel materials, as well as on long-term environmental-safe storage of radioactive nuclear waste.

Nuclear energy continues to be an important energy source. It is responsible for 27% of the European Union’s (EU) electricity and it is expected that the demand for nuclear power will remain constant in the coming decades. To improve the safety and energy efficiency of nuclear energy, we perform computational materials research on innovative reactor technologies, new nuclear fuel materials, as well as on long-term environmental-safe storage of radioactive nuclear waste. To achieve a safe and efficient usage of nuclear energy, scientific research on various topics is required, such as for example, the thermonuclear properties of current and next-generation nuclear fuel materials, the stability and durability of both fuel and reactor vessel materials under extreme conditions, and last but not least, the corrosion and dissolution of spent nuclear fuel. Through our computational materials’ modeling we provide an important knowledge based expertise, which is essential to obtain a scientifically founded understanding of nuclear energy materials and to be able to predict their long-term behavior.

Materials Research for Nuclear Fuel Materials

Name of Mattias’ project [Link to Mattias’ page]

Materials Research for Nuclear Fuels

The 2011-Fukushima Daiichi accident emphasized how essential it is to have a thorough understanding of the reaction of nuclear fuel materials with water. It is unlikely that a similar, earthquake related accident would occur in Sweden. Yet the reaction of nuclear fuel with water is important from a different perspective: spent nuclear fuel from Swedish reactors will be stored in deep underground repositories, which appears as a promising solution [1] to the problem: what to do with nuclear waste?

The repository’s implementation requires a comprehensive understanding of fuel corrosion processes in order to present a safety case based on scientifically sound estimations of possible environmental impacts. After a long time, the spent nuclear fuel – composed primarily of uranium dioxide with other actinides (Np, Pu) and fission products – will react with ground water. In collaboration with Svensk kärnbränslehantering (SKB) the group of Peter Oppeneer performs materials modeling simulations to investigate the dissolution of the nuclear fuel through reaction with water. We use ab initio molecular dynamics and atomistic thermodynamics to simulate the reactivity of UO2 surfaces with water, which furnish the conclusion that UO2 surfaces will always react with water under equilibrium conditions (atmospheric pressure and room temperature) leading to its dissolution in water [2], see figure 1.

The in-operando behavior of nuclear fuel in a reactor is a complex phenomenon that is influenced by a large number of material properties, which include thermo-mechanical strength, chemical stability, microstructure, and defects. As a consequence, a comprehensive understanding of the fuel material behavior presents a significant modeling challenge, which must be mastered to improve the efficiency and reliability of nuclear reactors. It is also essential to the development of advanced fuel materials for next-generation reactors. In collaboration with SKB we have investigated the influence of fission defects such as He, Xe, or oxygen and uranium vacancies on the thermo-mechanical stability of the UO2 which is a crucial factor to increase nuclear fuel burn-up and thus to improve fuel efficiency [3].

In collaboration with the EU-JRC (Karlsruhe) we computational investigate the thermal conductivity of actinide dioxides, which is an important quantity for improving reactor efficiency. We use supercell simulations to compute the lattice dynamics and thermal properties of NpO2 and UO2; our simulations highlight the importance of high-energy optical phonons to the ensuing heat transport [4] (see figure 2).

Contact

Pablo Maldonado, Peter Oppeneer

Funding

Svensk kärnbränslehantering AB (SKB), EU-Euratom-FP7 “REDUPP”, EU-JRC Karlsruhe.

References

  1. F.N. von Hippel, R.C. Ewing, R. Garwin and A. Macfarlane, Time to Bury Plutonium. Nature 485, 167−168 (2012).
  2. P. Maldonado, L. Evins and P.M. Oppeneer, Ab Initio Atomistic Thermodynamics of Water Reacting with Uranium Dioxide Surfaces. J. Phys. Chem. C 118, 8491 (2014).
  3. Y. Yun and P.M. Oppeneer, Ab initio Design of Next-Generation Nuclear Fuels. MRS-Bull. 36, 178 (2011).
  4. P. Maldonado et al., Crystal dynamics and thermal properties of neptunium dioxide. Phys. Rev. B. 93, 144301 (2016).

A promising sustainable solution for solar energy harvesting and utilization is artificial photosynthesis: the sunlight is used to split the water molecules and subsequently either reduce the CO2 producing methane and methanol, or evolve H2 molecules. We computationally design photoelectrocatalysts suitable for such application. Specifically, we study two main properties: the catalytic activity; and the materials ability to harvest light and create carriers that will be further used to activate the chemical reactions. Following similar approaches as for solar cell materials, we investigate the optical properties and band alignments. The primary difference here is that we align the band edge potentials with free energies of relevant reactions to estimate whether or not the excited carriers display the proper potentials to facilitate the reaction (promote charge transfer) from the thermodynamics viewpoint.

2D Catalytic-Materials

In particular, we predict the enhanced water splitting activity of recently synthesized two dimensional (2D) semiconducting materials MX2 (where M=Ti, Hf, Zr and X=S, Se, Te), hydrogenated silicene, stanene and phosphorene from the band edge alignment concept. The real catalytic mechanism of water dissociation is hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) which are needed to be envisaged together with the band edge alignment. A fundamental understanding of how to improve solar hydrogen production with such 2D materials is of great technological importance. We have performed a theoretical investigation [1, 2] in order to find the optimum photocatalytic activity of ultra-thin silicane and germanane with a series of functionalizing adatoms. HER and OER activity are determined from the surface-adsorbate interaction. This study can be an intuitive way to theoretically rationalize HER and OER activity for a series of functionalized different two-dimensional systems before performing the actual experiment in the laboratory. A comparative study of HER mechanism on WS2 and PtS2 monolayers has also been performed recently [3]. The lightest 2D catalytic material has been found in the form of Boron monolayer based on our electronic structure calculations [4]. We have also investigated a novel defect engineered g-C3N4 nanosheet produced by hydrogen treatment [5]. On the basis of experimental as well as DFT calculations, it has been shown that the formation of two-coordinated nitrogen vacancy in g-C3N4 is responsible for the narrowed band gap and the enhancement in solar absorption. With improved optical absorption in the visible range, higher surface area, open pore structure, and lower rate of electron−hole recombination of the defective g-C3N4, it leads to higher photocatalytic activity as compared to pristine g-C3N4.

  1. Rationalizing Hydrogen and Oxygen Evolution Reaction Activity of Two-dimensional Hydrogenated Silicene and Germanene, C. Rupp, Sudip Chakraborty, J. Anversa, R. Baierle, R. Ahuja, ACS Appl. Mater. Interfaces, 8, 1536 (2016).
  2. The effect of impurities in ultra-thin hydrogenated silicene and germanene: A first principles study, C. Rupp, Sudip Chakraborty, R. Ahuja, R. Baierle, PhysChemChemPhys, 17, 22210 (2015).
  3. A Comparative Study of Hydrogen Evolution Reaction on WS2 and PtS2 pseudo-monolayer: Insight based on Density Functional Theory, S. H. Mir, Sudip Chakraborty, J. Warna, S. Narayan, P. C. Jha, P. K. Jha, R. Ahuja, Catalysis Science & Technology, 7, 687-692 (2017).
  4. Two-dimensional Boron: Lightest Catalyst for Hydrogen and Oxygen Evolution Reaction, S. Mir, Sudip Chakraborty, P. K. Jha, J. Warna, H. Soni, P. Jha, R. Ahuja, Applied Physics Letters, 109, 053903 (2016).
  5. Defect Engineered g-C3N4 for Efficient Visible Light Photocatalytic Hydrogen Production, Q. Tay, P. Kanhere, C. Ng, S. Chen, Sudip Chakraborty, A. Huan, T. Sum, R. Ahuja, and Z. Chen, Chemistry of Materials, 27, 4930 (2015).

People and contact

Prof. Rajeev Ahuja, Dr. Sudip Chakraborty, Dr. Anton Grigoriev, Dr. C. Moyses Araujo, Dr. Wei Luo, Amitava Banerjee, Rafael Barros Neves de Araujo, Thanayut Kaewmaraya, Vivekanand Shukla, Teeraphat Watcharatharapong, John Wärnå

OfficeÅ13106Telephone+46 18 471 3626Email

rajeev.ahuja@physics.uu.se

Research

2D Catalytic-Materials

In particular, we predict the enhanced water splitting activity of recently synthesized two dimensional (2D) semiconducting materials MX2 (where M=Ti, Hf, Zr and X=S, Se, Te), hydrogenated silicene, stanene and phosphorene from the band edge alignment concept. The real catalytic mechanism of water dissociation is hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) which are needed to be envisaged together with the band edge alignment. A fundamental understanding of how to improve solar hydrogen production with such 2D materials is of great technological importance. We have performed a theoretical investigation [1, 2] in order to find the optimum photocatalytic activity of ultra-thin silicane and germanane with a series of functionalizing adatoms. HER and OER activity are determined from the surface-adsorbate interaction. This study can be an intuitive way to theoretically rationalize HER and OER activity for a series of functionalized different two-dimensional systems before performing the actual experiment in the laboratory. A comparative study of HER mechanism on WS2 and PtS2 monolayers has also been performed recently [3]. The lightest 2D catalytic material has been found in the form of Boron monolayer based on our electronic structure calculations [4]. We have also investigated a novel defect engineered g-C3N4 nanosheet produced by hydrogen treatment [5]. On the basis of experimental as well as DFT calculations, it has been shown that the formation of two-coordinated nitrogen vacancy in g-C3N4 is responsible for the narrowed band gap and the enhancement in solar absorption. With improved optical absorption in the visible range, higher surface area, open pore structure, and lower rate of electron−hole recombination of the defective g-C3N4, it leads to higher photocatalytic activity as compared to pristine g-C3N4.

  1. Theoretical Evidences Behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C monolayer, R Almeida, A Banerjee, S Chakraborty, J Almeida, R Ahuja, ChemPhysChem, (2017).
  2. Rationalizing Hydrogen and Oxygen Evolution Reaction Activity of Two-dimensional Hydrogenated Silicene and Germanene, C. Rupp, Sudip Chakraborty, J. Anversa, R. Baierle, R. Ahuja, ACS Appl. Mater. Interfaces, 8, 1536 (2016).
  3. The effect of impurities in ultra-thin hydrogenated silicene and germanene: A first principles study, C. Rupp, Sudip Chakraborty, R. Ahuja, R. Baierle, PhysChemChemPhys, 17, 22210 (2015).
  4. A Comparative Study of Hydrogen Evolution Reaction on WS2 and PtS2 pseudo-monolayer: Insight based on Density Functional Theory, S. H. Mir, Sudip Chakraborty, J. Warna, S. Narayan, P. C. Jha, P. K. Jha, R. Ahuja, Catalysis Science & Technology 7, 687-692 (2017).
  5. Two-dimensional Boron: Lightest Catalyst for Hydrogen and Oxygen Evolution Reaction, S. Mir, Sudip Chakraborty, P. K. Jha, J. Warna, H. Soni, P. Jha, R. Ahuja, Applied Physics Letters, 109, 053903 (2016).
  6. Defect Engineered g-C3N4 for Efficient Visible Light Photocatalytic Hydrogen Production, Q. Tay, P. Kanhere, C. Ng, S. Chen, Sudip Chakraborty, A. Huan, T. Sum, R. Ahuja, and Z. Chen, Chemistry of Materials, 27, 4930 (2015).

Crystal structure prediction from first-principles: random search and metadynamics simulations

The properties of a material are highly dependent on the crystal structure. We develop ab initio theory capable to predict new structures, utilizing the search tools to explore the configurational space based on genetic algorithm methods, random search methods, data mine approaches, topological modeling methods, and metadynamics. We employ this method to study the structure of the novel complex light metal hydrides as well as to investigate the H₂ dissociation on the metal hydride surfaces. Predicting crystal structures is a computational time-consuming task, therefore we spend a lot of time on optimizing the computational methods.

  1. Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2: A High Voltage Organic Cathode for Sodium Rechargeable Batteries, Rafael B Araujo, Amitava Banerjee, Rajeev Ahuja, J. Phys. Chem. C, 2017, 121 (26), pp 14027–14036

Hydrogen storage

Light-metal hydrides and high-surface area materials are considered as promising hydrogen storage systems. We explore both kinds in terms of their electronic structure with the aim of understanding existing hydrogen desorption mechanisms, and possibly predict ways to improve their functionality.

The understanding of H₂ dissociation on metal surfaces is a key point toward the design of suitable hydrogen storage materials. We calculate the H₂-dissociation energy barriers with the Nudged Elastic Band Method and investigate the effect of impurities on these barriers. We aim on catalysts design that fasten the H-sorption reactions in novel hydrogen storage materials.

An extensive review on Hydrogen Storage Materials for stationary and mobile applications has been published recently [3]. We have also shown the hydrogen storage enhancement in 2D materials like silicene and its hydrogenated counterpart [4] and hydrogen desorption from MgH2 [5].

  1. Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103. Callini, E., Aguey-Zinsou, K., Ahuja, R., Ramon Ares, J., Bals, S. et al. International journal of hydrogen energy, 41(32): 14404-14428, 2016.
  2. Hydrogen Storage Materials for Mobile and Stationary Applications: Current State of the Art. Lai, Q., Paskevicius, M., Sheppard, D., Buckley, C., Thornton, A. et al. ChemSusChem, 8(17): 2789-2825, 2015.
  3. Hydrogen storage materials for mobile and stationary applications: Current state of the art, Q. Lai, A. Thornton, M. Hill, Z. Haung, H.K. Lui, Z. Guo, M. Paskevicius, D. Sheppard, C. Buckely, A. Banerjee, Sudip Chakraborty, R. Ahuja, K.F. Aguey-Zinsou, ChemSusChem (Review), 8, 2789 (2015).
  4. Functionalization of hydrogenated silicene with alkali and alkaline earth metals for efficient hydrogen storage, T. Hussain, T. Kaewmaraya, Sudip Chakraborty, R. Ahuja, PhysChemChemPhys, 15, 43, 18900 (2013).
  5. Improvement in Hydrogen Desorption from β and γ-MgH2 upon Transition Metal Doping, T. Hussain, T. A. Maark, Sudip Chakraborty, R. Ahuja, ChemPhysChem, 16, 12, 2557 (2015). (Selected Cover Article).

Molecular electronics

Molecular electronics is a rapidly developing research field at the interface of physics, chemistry, and engineering, in which electron transport through molecules is investigated. The project involves design and ab initio simulations of molecular structures, metal and semiconductor surfaces and molecular adsorption applied to molecular electronics, biological and nano-sensors and synthesis of novel materials. Our research is performed within the environment of the Uppsala University UniMolecular Electronics Center (U³MEC) which focuses on molecular electronics based on single or small assemblies of molecules.

Organic batteries

Organic based battery materials can be produced from biomass and are expected to have a significantly lower environmental footprint from raw material extraction and material processing. Current organic matter based alternatives offer capacities comparable to their inorganic counterparts but in most cases they suffer from poor cycling stability, low conductivity or large polarization losses. In this project the combination of a conductive polymer backbone with high capacity redox groups is studied to overcome capacity fading due to dissolution as well as conductivity pathways through the material.

  1. Assessing the electrochemical properties of polypyridine and polythiophene for prospective applications in sustainable organic batteries. Rafael B Araujo, Amitava Banerjee, Puspamitra Panigrahi, Li Yang, Martin Sjödin, Maria Strømme, C. Moyses Araujo, Rajeev Ahuja. Physical Chemistry Chemical Physics 19 (4), 3307-3314
  2. Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application. Rafael B Araujo, Amitava Banerjee, Puspamitra Panigrahi, Li Yang, Maria Strømme, Martin Sjödin, Carlos Moyses Araujo, Rajeev Ahuja. J. Mater. Chem. A, 2017, 5, 4430-4454

Solar cell

The Organic–Inorganic hybrid perovskites have opened new avenues to develop low cost and high efficiency photovoltaic devices. Perovskites with general formula MAX3 (M=Organic part; A=Pb, Sn; X= Halogens) have attracted significant attention as efficient light harvesters. In particular, CH3NH3PbI3 has been intensely studied over the past couple of years for solar cell applications. Solar cells based on the hybrid perovskites have shown efficiencies of more than 20%, claiming these materials as potential candidates for next generation solar devices. Lead based perovskite solar cells are relatively new devices and modeling of these materials is focused on understanding the materials properties. Additionally, searching Lead free hybrid perovskite is another interesting future challenge of this field. We also focus on stability of Guanidium (GA) based hybrid perovskites GAPbI3 and GAPbBr3 hybrid perovskite along with electronic properties and solar energy conversion efficiency. Further alloying of GAPbI3 will be considered to evaluate formation probability of intermediate alloy. The outcome is planned to be connected with the experimental observations to have a more impact in the scientific community.

  1. Bromination Induced Stability Enhancement with Multivalley Optical Response Signature in Guanidinium [C(NH2)3]+ Based Hybrid Perovskite Solar Cells, Amitava Banerjee, Sudip Chakraborty, Rajeev Ahuja, Journal of Materials Chemistry A 5(35):18561-18568 (2017)
  2. Substitution induced band structure shape tuning in hybrid perovskites (CH3NH3Pb1-xSnxI3) for efficient solar cell applications, P. Kanhere, Sudip Chakraborty, C. Rupp, R. Ahuja, Z. Chen, RSC Advances, 5, 107497 (2015)
  3. Rational Design and Combinatorial Screening Approach for Lead free and Emergent Hybrid Perovskites, Sudip Chakraborty, W. Xie, N. Mathews, M. Sherburne, R. Ahuja, Mark Asta, S. G. Mhaisalkar, ACS Energy Letters 2, 837 (2017)

Solar fuel production (Photoelectrocatalysis)

A promising sustainable solution for solar energy harvesting and utilization is artificial photosynthesis: the sunlight is used to split the water molecules and subsequently reduce the CO₂, producing methane and methanol. We computationally design photoelectrocatalysts suitable for such application.

Topological insulators

Topological insulators attract increasing attention due to the novel quantum state based on quantum spin Hall effect and hence the potential applications in quantum computation and spintronics. We are extensively working on the pressure-induced topological insulating behavior in experimentally synthesized materials based on first principles electronic structure calculations. Ge2Sb2Te5 is one such interesting material where we have found topological insulating behavior under the external pressure and strain. [1, 2] GeTe/Sb2Te3 phase-change superlattice is another interesting material that shows topological insulating behavior. [3] Recently, we have demonstrated how the superconducting critical temperature can be tuned with the external high pressure in Sb2Se3 [4] and Sb2Te3 [5] topological insulators.

  1. Pressure-induced topological insulating behavior in the ternary chalcogenide Ge2Sb2Te5, B. Sa, J. Zhou, Z. Song, Z. Sun, R. Ahuja, Physical Review B 84, 085130 (2011).
  2. Strain-induced topological insulating behavior in ternary chalcogenide Ge2Sb2Te5. B. Sa, J. Zhou, Z. Sun, R. Ahuja, Europhysics Letters, 97, 27003 (2012).
  3. Topological insulating in GeTe/Sb2Te3 phase-change superlattice B. Sa, J. Zhou, Z. Sun, J. Tominaga, R. Ahuja, Physical review letters 109 (9), 096802, 2012.
  4. High pressure driven superconducting critical temperature tuning in Sb2Se3 topological insulator, J. Anversa, Sudip Chakraborty, P. Piquini, R. Ahuja, Applied Physics Letters 108, 212601 (2016).
  5. Superconductivity in Topological Insulator Sb2Te3 Induced by Pressure, J. Zhu et al. Scientific Reports 3, 2016 (2013).

Full list of publications

Publications up to April 2015

Selected Publications

Prof. Rajeev Ahuja

Contact Information

Office
Å13106

Telephone
+46 18 471 3626

Email
rajeev.ahuja@physics.uu.se

Curriculum Vitae

Brief CV. Publications up to April 2017. CV and publications.

Research

Crystal structure prediction from first-principles: random search and metadynamics simulations

The properties of a material are highly dependent on the crystal structure. We develop ab initio theory capable to predict new structures, utilizing the search tools to explore the configurational space based on genetic algorithm methods, random search methods, data mine approaches, topological modeling methods, and metadynamics. We employ this method to study the structure of the novel complex light metal hydrides as well as to investigate the H₂ dissociation on the metal hydride surfaces. Predicting crystal structures is a computational time-consuming task, therefore we spend a lot of time on optimizing the computational methods.

Solar cell

The nanostructure based multijunction solar cells are very promising due to their high efficiency due to their light absorbing capabilities for a wide range of the solar spectrum. They have several layers engineered from the same semiconducting host material eliminating the lattice mismatch between the layers to avoid any structural defects (we hope this technique can be extended for flexible structures). We engineer band gaps in the layers by introducing impurities, so that the top layer of the multijunction solar cell can capture the near blue region of the solar spectrum followed by a lower bandgap materials and even lower until ones that absorb the red-green part of the solar spectrum, covering the entire spectrum of the solar light. So, the proposed multijunction solar cell materials, consist of wide bandgap layer followed by a relatively lower bandgap ones allow for the photon to enter freely and be captured when their energy matches the bandgap width.

Organic batteries

Organic based battery materials can be produced from biomass and are expected to have a significantly lower environmental footprint from raw material extraction and material processing. Current organic matter based alternatives offer capacities comparable to their inorganic counterparts but in most cases they suffer from poor cycling stability, low conductivity or large polarization losses. In this project the combination of a conductive polymer backbone with high capacity redox groups is studied to overcome capacity fading due to dissolution as well as conductivity pathways through the material.

Molecular electronics

Molecular electronics is a rapidly developing research field at the interface of physics, chemistry, and engineering, in which electron transport through molecules is investigated. The project involves design and ab initio simulations of molecular structures, metal and semiconductor surfaces and molecular adsorption applied to molecular electronics, biological- and nano-sensors and synthesis of novel materials. Our research is performed within the environment of the Uppsala University UniMolecular Electronics Center (U³MEC) which focuses on molecular electronics based on single or small assemblies of molecules.

Hydrogen storage

The understanding of H₂ dissociation on metal surfaces is a key point toward the design of suitable hydrogen storage materials. We calculate the H₂-dissociation energy barriers with the Nudged Elastic Band Method and investigate the effect of impurities on these barriers. We aim on catalysts design that fasten the H-sorption reactions in novel hydrogen storage materials.

Solar fuel production (Photoelectrocatalysis)

A promising sustainable solution for solar energy harvesting and utilization is artificial photosynthesis: the sunlight is used to split the water molecules and subsequently reduce the CO₂, producing methane and methanol. We computationally design photoelectrocatalysts suitable for such application.

Full list of publications

Publications up to April 2017.

Selected Publications

Dr. Anton Grigoriev

Contact Information

Office
Å93102

Telephone
+46 18 471 0000

Email
Anton Grigoriev

Other
CV

U³MEC – Uppsala University UniMolecular Electronics Center

Research Interests

  • Surface physics and chemistry: computer simulations of realistic metal-molecular systems.
    • Ab initio simulations of molecular structure, metal surfaces and molecular adsorption; density functional theory.
    • Understanding of individual molecular adsorption, adsorption of molecular films and intermolecular interactions in films.
    • Application to molecular electronics.
    • Molecular electronics theory.

Selected Publications

The role of charge-charge correlations and covalent bonding in the electronic structure of adsorbed C60: C60/Al, J. Schiessling, A. Grigoriev, M. Stener, L. Kjeldgaard, T. Balasubramanian, P. Decleva, R. Ahuja, J. Nordgren, P. A. Brühwiler, The Journal of Physical Chemistry C 114 (2010) 18686,
DOI: 10.1021/jp104090d.

Interplay of covalent bonding and correlation effects at molecule–metal contacts, J. Schiessling, A. Grigoriev, R. Fasel, R. Ahuja and P.A. Brühwiler, Chemical Physics Letters 478 (2009) 191-194,
DOI: 10.1016/j.cplett.2009.07.065.

Electron transport in stretched monoatomic gold wires, A. Grigoriev, N.V. Skorodumova, S.I. Simak, G. Wendin, B. Johansson, R. Ahuja, Physical Review Letters, Vol. 97, p. 236807, 2006; included in the Virtual Journal of Nanoscale Science & Technology 14 (25) December 18, 2006, DOI: 10.1103/PhysRevLett.97.236807.

Critical Roles of Metal-Molecule Contacts in Electron Transport Through Molecular-wire Junctions, A. Grigoriev, J. Sköldberg, G. Wendin and Z. Crljen, Physical Review B, Vol. 74, No. 4, p. 045401, 2006 (Preprint: cond-mat/0603518); included in the Virtual Journal of Nanoscale Science 14 (3) July 2006, DOI: 10.1103/PhysRevB.74.045401.

Book chapter Molecular Electronics Devices by A. Grigoriev and R. Ahuja for Nano and Molecular Electronics Handbook, editor S.E. Lyshevski, CRC Press, 2007. Preview available at books.google.

  • Theoretical investigation of electron transport properties of metal-molecule-metal systems with combination of density functional theory and nonequilibrium Green's functions.

Anton A. Grigoriev Curriculum Vitae

PERSONALBORN:4 March 1975 in St. Petersburg, Russia.MARITAL STATUS:married, two sonsLanguages:Russian, English, Swedish.PRESENT AFFILIATION:Researcher at Uppsala University, Institute of Physics, Condensed matter theory (Fysik IV).CONTACT INFORMATION:Office:Uppsala University, Ångström Laboratory, Condensed matter theory (Fysik IV).Street address:Ångströmlaboratoriet, Lägerhyddsvägen 1Post address:Box 516, 751 20 UppsalaFax:018-471 59 99Room:Å 93102Phone:+46-18-471 0000E-MAIL:Anton Grigoriev

EDUCATION

  • Bachelor of Physics

September 1992 – June 1996: B.Sc. at the St. Petersburg State University (with the specialisation in Mathematical Physics). Supervisor: Prof. V.S. Buldyrev. Degree awarded June 14, 1996.

THESIS FOR THE B.Sc. DEGREE: Ray Method for the Electromagnetic Chiral Media in Time and Space Domain. Opponent A.P. Kiselev. Saint Petersburg, June 1996.

  • Master of Science in engineering

September 1996 – May 1998: M.Sc. student (within International Master Program in Physics) at Chalmers University of Technology, Göteborg, Sweden. Examiner of the thesis Prof. Tor Kihlman. Degree awarded June 30, 1998.

THESIS FOR THE M.Sc. IN ENGINEERING DEGREE: Solution of the Model Problem of Sound Wave Propagation above an Infinite Screen Placed on a Flat Terrain in the Presence of Turbulence. Supervisor Jens Forssen. Department of Applied Acoustics, CTH, Gothenburg, September 1997. Report E 97-09. ISSN 0283-8338

  • Master of Science in Physics

July 1996 – January 2000: M.Sc. at the St. Petersburg State University, Department of Mathematical Physics (Chair of the Department: Prof. L. D. Faddeev). Supervisor: Prof. V.S. Buldyrev. Degree awarded January 18, 2000.

THESIS FOR THE M.Sc. IN PHYSICS DEGREE: Generalization of the Space-Time Ray Method for the Equations with Pseudodifferential Operators and Application of the Developed Theory to the Wave Propagation Problems. Opponent: Prof. M.M. Faddeev. St. Petersburg State University, 2000.

  • DOCTOR OF PHILOSOPHY

February 2000 – September 2004: PhD student at Chalmers University of Technology, Department of Microelectronics and Nanoscience, Göteborg, Sweden. Supervisor: Prof. Göran Wendin. Degree awarded September 24, 2004.

THESIS FOR THE DEGREE OF DOCTOR OF PHILOSOPHY: Molecular Alligator Clips: a Study of Metal-Molecular Contacts for Molecular Electronics. Department of Microtechnology and Nanoscience, Chalmers University of Technology, Göteborg, 2004. ISSN 0346-718x, ISBN 91-7291-498-x

RESEARCH EXPERIENCE

  • Asymptotical methods for systems of integrodifferential equations, electromagnetic wave propagation in anisotropic, chiral media with time dependent properties, memory and dissipation.
  • Wave propagation in random media, outdoor acoustical wave propagation under realistic conditions of atmospheric turbulence.
  • Ab initio simulations of molecular structure, metal surfaces and molecular adsorption with application to molecular electronics, density functional theory; ab initio and semiempirical investigation of optically active field switchable molecules with application to three terminal molecular devices and switches.
  • Theoretical investigation of electron transport properties of metal-molecule-metal systems with combination of density functional theory and nonequilibrium Green's functions.

RESEARCH INTERESTS

  • Surface physics and chemistry: detailed understanding of individual molecular adsorption, adsorption of molecular films and intermolecular interactions in films and application to possible technological problems.
  • Molecular electronics theory: computer simulations of realistic metal-molecular systems, molecular wires.
  • Wave propagation in complex media, scattering.
  • Operator theory: pseudodifferential operators, asymptotical expansions as solutions for equations with pseudodifferential operators.

WORK EXPERIENCE

October 2004 – 2012 Post doc., 2012 – present: researcher at Uppsala University, Institute of Physics, Condensed matter theory (Fysik IV).

1989 – present: participated in 17 archaeological expeditions, projects from the State Hermitage Museum in St. Petersburg, St. Petersburg State University and Institute for the History of Material Culture of Russian Academy of Sciences.
POSITIONS: worker, assistant manager, laboratory assistant.
PRIMARY DUTIES: measurements, maintenance of measurement equipment, graphical fixation.

TEACHING EXPERIENCE

  • 2002-2003: course assistant, Condensed Matter Physics course (Master program level), Chalmers University of Technology, Sweden.
  • 2007, 2009: two lectures per course in the Molecular Electronics course (PhD students level, 10 credits), Uppsala University, Sweden, given every second year.
  • 2010-2016: Solid State Theory (1FA556, MSc/PhD students level, 10 credits), 50% of the lectures/home assignments (100% in 2011, 2015-2016).
  • 2010: IFA Supervisor training course – 4 half-day PhD supervision training.
  • 2011: University teacher training course – 5 weeks full-time training, in Swedish.
  • 2014-2015, repeated in 2017: Theory of electron transport at nanoscale, (MSc/PhD students level, 10 credits). Development of the course supported by the grant from Graduate School on Advanced Materials for the 21st Century (GradSAM21).
  • 2016: Course on course evaluation, ½ day, in Swedish.
  • 2018: Student-centered teaching and learning, ½ day.
  • 2018-present: lab assistant in Mechanics course I, II and III.
  • Co-supervised since 2007 four PhD students, currently co-supervising three PhD students.

SKILLS

Languages: FORTRAN, MatLab, HTML
Environments and Tools: Mac OS X, FreeBSD, Linux, Sun Solaris, Mac OS 9, Windows 95, gcc, Absoft Pro Fortran, MPW, InfoGlue.

CURRENT ACTIVITIES

Theoretical nano-engineering; software engineering; simulations of molecular, surface and open systems.

Member of Uppsala University UniMolecular Electronics Center (U3MEC), webeditor.

Researcher representative in Materials Theory Division Counsil.
Elected as head of Materials Theory Division (appointment was not approved by prefect).

TRAINING

  • The NANOSCIENCE Group (Chairman: Prof. Christian Joachim)
  • CEMES-CNRS, Toulouse, France, May 2001, 2 weeks.
    PROGRAM: “Theoretical investigation of field switchable molecules”.
    Modelling of electronic structure of three-terminal molecules and analysing the effect of a localized electric field on the molecular orbitals for a family of selected molecules.
  • Molecular Electronics project (Project leader: Prof. Kurt Stokbro)
    Mikroelektronik Centret, Technical University of Denmark
    Lyngby, Denmark, June 2001, 3 days
    PROGRAM: learning the TranSIESTA code, www.atomistix.com

PUBLICATIONS

RESEARCH PAPERS:

  • S. Mankefors, A. Grigoriev and G. Wendin, Molecular alligator clips: a theoretical study of adsorption of S, Se and S–H on Au(111), Nanotechnology Vol.14, No. 8 (August 2003) pp. 849-858.
  • Z. Crljen, A. Grigoriev, G. Wendin and K. Stokbro, Nonlinear conductance in molecular devices: Molecular length dependence, Physical Review B, Vol. 71, No. 16, p. 165316, 2005 (Preprint: cond-mat/0408651); included in the Virtual Journal of Nanoscale Science and Technology 11 (17) May 2005.
  • A. Grigoriev, J. Sköldberg, G. Wendin and Z. Crljen, Critical Roles of Metal-Molecule Contacts in Electron Transport Through Molecular-wire Junctions, Physical Review B, Vol. 74, No. 4, p. 045401, 2006 (Preprint: cond-mat/0603518); included in the Virtual Journal of Nanoscale Science and Technology 14 (3), p. 55, July 2006.
  • A. Grigoriev, N.V. Skorodumova, S.I. Simak, G. Wendin, B. Johansson, R. Ahuja, Electron transport in stretched monoatomic gold wires, Physical Review Letters, Vol. 97, p. 236807, 2006; included in the Virtual Journal of Nanoscale Science and Technology 14 (25) December 18, 2006.
  • Haiying He, Ralph H. Scheicher, Ravindra Pandey, Alexandre Reily Rocha, Stefano Sanvito, Anton Grigoriev, Rajeev Ahuja, Shashi P. Karna, Functionalized nanopore-embedded electrodes for rapid DNA sequencing, The Journal of Physical Chemistry C, Vol. 112, No. 10, pp. 3456-3459, 2008 (Preprint: cond-mat/0708.4011).
  • J. Schiessling, A. Grigoriev, R. Fasel, R. Ahuja and P.A. Brühwiler, Interplay of covalent bonding and correlation effects at molecule–metal contacts, Chemical Physics Letters, Vol. 478, Issues 4-6, pp. 191-194, 2009.
  • J. Prasongkit, A. Grigoriev, G. Wendin and Rajeev Ahuja, Cumulene molecular wire conductance from first principles, Physical Review B, Vol. 81, No. 11, p. 115404, 2010 (Preprint: cond-mat/1001.4934).
  • Yuhui He, Lubing Shao, Ralph H. Scheicher, Anton Grigoriev, Rajeev Ahuja, Shibing Long, Zhuoyu Ji, Zhaoan Yu and Ming Liu, Differential Conductance as a Promising Approach for Rapid DNA Sequencing with Nanopore-embedded Electrodes, Applied Physics Letters Vol. 97 p. 043701, 2010; included in the Virtual Journal of Nanoscale Science and Technology 22(6), August 9, 2010.
  • Joachim Schiessling, Anton Grigoriev, Mauro Stener, Lisbeth Kjeldgaard, Thiagarajan Balasubramanian, Piero Decleva, Rajeev Ahuja, Joseph Nordgren, Paul A. Brühwiler, The role of charge-charge correlations and covalent bonding in the electronic structure of adsorbed C60: C60/Al, The Journal of Physical Chemistry C 114, 18686 (2010).
  • S.H.M. Jafri, T. Blom, K. Leifer, M. Strømme, H. Löfås, A. Grigoriev, R. Ahuja and K. Welch, Assessment of a nanoparticle bridge platform for molecular electronics measurements, Nanotechnology 21, p. 435204, 2010.
  • Yuhui He, Ralph H. Scheicher, Anton Grigoriev, Rajeev Ahuja, Shibing Long, Zong Liang Huo, Ming Liu, Enhanced DNA sequencing performance through edge-hydrogenation of graphene electrodes, Advanced Functional Materials 21(14), pp. 2674–2679, 2011; selected for the journal's inside front cover image (Preprint: bio-ph arXiv:1012.0031v1).
  • Jariyanee Prasongkit, Anton Grigoriev, Biswarup Pathak, Rajeev Ahuja and Ralph H. Scheicher, Transverse conductance of DNA nucleotides in a graphene nanogap from first principles, Nano Letters 11(5), 1941-1945, 2011 (Preprint: ins-det arXiv:1012.1669).
  • Jariyanee Prasongkit, Anton Grigoriev, Göran Wendin, Rajeev Ahuja, Interference effects in phtalocyanine controlled by H-H tautomerization: a potential two-terminal unimolecular electronic switch, Physical Review B 84, 165437, 2011. (Preprint: cond-mat arXiv:1104.1441v2).
  • Henrik Löfås, Anton Grigoriev, Jan Isberg and Rajeev Ahuja, Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation, AIP Advances 1, 032139, 2011.
  • B. Pathak, H. Löfås, J. Prasongkit, A. Grigoriev, R. H, Scheicher and R. Ahuja, Double-functionalized nanopore-embedded gold electrodes for rapid DNA sequencing, Appl. Phys. Lett. 100, 023701, 2011; featured as a front cover image; selected for the January 23, 2012 issue of Virtual Journal of Nanoscale Science & Technology. DOI:10.1063/1.3673335
  • Jariyanee Prasongkit, Anton Grigoriev, Biswarup Pathak, Rajeev Ahuja and Ralph H. Scheicher, Transverse Electronic Transport through DNA Nucleotides with Functionalized Graphene Electrodes, 2012. (Preprint: cond-mat arXiv:1202.3040v1).
  • Ralph H. Scheicher, Anton Grigoriev and Rajeev Ahuja, DNA sequencing with nanopores from an ab initio perspective, Journal of Materials Science, 47, 7439-7446, 2012.
  • Jariyanee Prasongkit, Anton Grigoriev and Rajeev Ahuja, Mechano-switching devices from carbon wire-carbon nanotube junctions (Preprint: cond-mat arXiv:1204.5359v3). Physical Review B 87, 155434 (2013) DOI:10.1103/PhysRevB.87.155434
  • S.H.M. Jafri, H. Löfås, J. Fransson, T. Blom, A. Grigoriev, A. Wallner, R. Ahuja, H. Ottosson and K. Leifer, Identification of vibrational signatures from short chains of interlinked molecule-nanoparticle junctions obtained by inelastic electron tunnelling spectroscopy, Nanoscale 5(11), pp. 4673-4677, DOI:10.1039/C3NR00505D, 2013.
  • H. Löfås, A. Grigoriev, J. Isberg and R. Ahuja, Transport coefficients in diamond from ab-initio calculations, Applied Physics Letters, American Institute of Physics (AIP), 102(9), p. 092106, 2013. DOI:10.1063/1.4794062
  • Henrik Löfås, Andreas Orthaber, Burkhard Otto Jahn, Alvi M. Rouf, Anton Grigoriev, Sascha Ott, Rajeev Ahuja and Henrik Ottosson, New Class of Molecular Conductance Switches Based on the [1,3]-Silyl Migration from Silanes to Silenes, The Journal of Physical Chemistry C 117(21):10909-10918, 05/2013. DOI:10.1021/jp400062y
  • Henrik Löfås, Rikard Emanuelsson, Rajeev Ahuja, Anton Grigoriev and Henrik Ottosson, Conductance Through Carbosilane Cage Compounds: A Computational Investigation, The Journal of Physical Chemistry C, 117 (42), pp 21692–21699, DOI: 10.1021/jp407485n, 2013.
  • J. Prasongkit, A. Grigoriev, B. Pathak, R. Ahuja and R. H. Scheicher, Theoretical Study of Electronic Transport through DNA Nucleotides in a Double-Functionalized Graphene Nanogap, Journal of Physical Chemistry C 117, 15421 (2013) DOI: 10.1021/jp4048743
  • Rikard Emanuelsson, Henrik Löfås, Rajeev Ahuja, Anton Grigoriev and Henrik Ottosson, In Search of Flexible Molecular Wires with Near Conformer-Independent Conjugation and Conductance: A Computational Study, The Journal of Physical Chemistry C, 118 (11), pp 5637–5649, DOI: 10.1021/jp409767r, 2014.
  • Rikard Emanuelsson, Henrik Löfås, Andreas Wallner, Djawed Nauroozi, Judith Baumgartner, Christoph Marschner, Rajeev Ahuja, Sascha Ott, Anton Grigoriev and Henrik Ottosson, Configuration- and Conformation-Dependent Electronic-Structure Variations in 1,4-Disubstituted Cyclohexanes Enabled by a Carbon-to-Silicon Exchange Chemistry – A European Journal 20(30), pp 9304–9311, DOI: 10.1002/chem.201402610, 2014.
  • H. Löfås, B. O. Jahn, J. Wärnå, R. Emanuelsson, R. Ahuja, A. Grigoriev and H. Ottosson, A Computational Study of Potential Molecular Switches that Exploit Baird's Rule on Excited State Aromaticity and Antiaromaticity, Faraday Discussions, DOI:10.1039/C4FD00084F, 2014.
  • Andreas Orthaber, Henrik Löfås, Elisabet Öberg, Anton Grigoriev, Andreas Wallner, S. Hassan M. Jafri, Marie-Pierre Santoni, Rajeev Ahuja, Klaus Leifer, Henrik Ottosson and Sascha Ott, Cooperative Gold Nanoparticle Stabilization by Acetylenic Phosphaalkenes, Angewandte Chemie 127(36), pp. 10780–10784 DOI: 10.1002/ange.201504834, 2015.
  • S. Hassan M. Jafri, Henrik Löfås, Tobias Blom, Andreas Wallner, Anton Grigoriev, Rajeev Ahuja, Henrik Ottosson and Klaus Leifer, Nano-fabrication of molecular electronic junctions by targeted modification of metal-molecule bonds, Nature Scientific Reports DOI:10.1038/srep14431, 2015.
  • Christian Dahlstrand, Burkhard Otto Jahn, Anton Grigoriev, Sebastien Villaume, Rajeev Ahuja and Henrik Ottosson, Polyfulvenes: Polymers with “Handles” that Enable Extensive Electronic Structure Tuning, J. Phys. Chem. C, DOI:10.1021/acs.jpcc.5b08042, 2015.
  • Stéven Renault, Viorica Alina Oltean, C. Moyses Araujo, Anton Grigoriev, Kristina Edström and Daniel Brandell, Superlithiation of Organic Electrode Materials: The Case of Dilithium Benzenedipropiolate, Chem. Mater. 28 (6), pp 1920-1926, DOI: 10.1021/acs.chemmater.6b00267, 2016.
  • Onur Parlak, Yogendra Kumar Mishra, Anton Grigoriev, Matthias Mecklenburg, Wei Luo, Scott Keene, Alberto Salleo, Karl Schulte, Rajeev Ahuja, Rainer Adelung and Anthony P.F. Turner, Hierarchical Aerographite nano-microtubular tetrapodal networks based electrodes as lightweight supercapacitor, Nano Energy 34, pp 570–577 (2017). DOI: 10.1016/j.nanoen.2017.03.004
  • Vivekanand Shukla, John Wärnå, Naresh K Jena, Anton Grigoriev and Rajeev Ahuja, Towards the Realization of 2D Borophene Based Gas Sensor, J. Phys. Chem. C, Just Accepted, 2017. DOI: 10.1021/acs.jpcc.7b09552
  • Vivekanand Shukla, Naresh K. Jena, Anton Grigoriev and Rajeev Ahuja, Prospects of Graphene–hBN Heterostructure Nanogap for DNA Sequencing, ACS Appl. Mater. Interfaces Articles ASAP, 2017 DOI: 10.1021/acsami.7b06827
  • Vivekanand Shukla, Anton Grigoriev, Naresh K. Jena and Rajeev Ahuja, Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets, Physical Chemistry Chemical Physics 20(35), pp 22952-22960, 2018 DOI:10.1039/c8cp03815e
  • S. Umrao, A. K. Maurya, V. Shukla, A. Grigoriev, R. Ahuja, M. Vinayak, R. R. Srivastava, P. S. Saxena, I.-K. Oh, A. Srivastava, Anticarcinogenic activity of blue fluorescent hexagonal boron nitride quantum dots: as an effective enhancer for DNA cleavage activity of anticancer drug doxorubicin, Materials Today Bio, Vol. 1, 2019, p. 100001 DOI: 10.1016/j.mtbio.2019.01.001
  • Pritam Kumar Panda, Anton Grigoriev, Yogendra Kumar Mishra, Rajeev Ahuja, Progress in supercapacitors: roles of two dimensional nanotubular materials, Nanoscale Advances, 2, pp 70-108, 2020, DOI:10.1039/C9NA00307J
  • Jariyanee Prasongkit, Vivekanand Shukla, Anton Grigoriev, Rajeev Ahuja, Vittaya Amornkitbamrung, Ultrahigh-sensitive gas sensors based on doped phosphorene: A first-principles investigation, Applied Surface Science 497, p. 143660, 2019, DOI: 10.1016/j.apsusc.2019.143660
  • Ishtiaq H. Wani, S. Hassan M. Jafri, John Wärnå, Aqib Hayat, Hu Li, Vivek A. Shukla, Andreas Orthaber, Anton Grigoriev, Rajeev Ahuja and Klaus Leifer, A sub 20 nm metal-conjugated molecule junction acting as a nitrogen dioxide sensor, Nanoscale 11, p. 6571, 2019, DOI: 10.1039/c8nr08417c
  • Vivekanand Shukla, Anton Grigoriev, Rajeev Ahuja, Rectifying behavior in twisted bilayer black phosphorus nanojunction mediated through intrinsic anisotropy, Nanoscale Advances, 2020, DOI: 10.1039/C9NA00320G
  • Anton Grigoriev, Hassan Jafri, Klaus Leifer, Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and AR Rocha, RSC Adv., 2016, 64, 59299–59304 RSC Advances 10 (4), pp 2073-2074, 2020 DOI: 10.1039/c9ra00451c

BOOK CHAPTERS:

  • A. Grigoriev, R. Ahuja, Molecular Electronics Devices for Nano and Molecular Electronics Handbook, editor S.E. Lyshevski, CRC Press, 2007. Preview available at books.google.
  • Conference talks:
    • A Molecular Electronics Approach for Whole-Genome Sequencing, BIO Ångström 2010, Uppsala, Sweden.
    • Quantum chaos signatures in the conductance histograms of the molecular electronic devices, Multiscale materials modelling, the national e-science programme eSSENCE, 2012, Uppsala, Sweden.
  • Invited talks:
  • Conference papers:
    • A.A. Grigoriev, Generalisation of the Time-Space Ray Metod for Electromagnetic Media with Relaxation “DAYS on DIFFRACTION'00”, 2000.
    • Anton Grigoriev, Molecular alligator clips: ab initio study of metal-molecule contacts, MC2C-03, 2003.
    • Anton Grigoriev, Göran Wendin, Zeljko Crljen and Kurt Stokbro, Ab Initio Modelling for Molecular Electronics, TNT03, 2003.
    • J. Sköldberg, A. Grigoriev, G. Wendin, Z. Crljen and K. Stokbro, Electron Transport in Metal-Molecule-Metal Junctions: A TranSIESTA Study of the Adsorption Site Dependence of Metal-Molecule Contacts, MRS Fall Meeting, 2003.
    • Z. Crljen, G. Wendin, A. Grigoriev and K. Stokbro, Calculation of the electronic transport properties of OPVN molecules coupled to Au(111) surfaces, EURESCO Conference on Fundamentals Aspects of Surface Science, Kerkrade, The Nederlands, 4-9 October 2003, see abstract.
    • A. Grigoriev, N. Skorodumova, R. Ahuja and G. Wendin, Electron Transport in Nanowires stretching and breaking gold atomic chains, ATOMISTIX Conference 2005, Progress in Atomic-Scale Modeling of Nanotechnology Systems, August 18-19, 2005 The Nano-Science Center, University of Copenhagen, Denmark.
    • A. Grigoriev, J. Sköldberg, G. Wendin and Z. Crljen, Critical Roles of Metal-Molecule Contacts in Electron Transport Through Molecular-wire Junctions, APS March Meeting, 2005.
    • A. Grigoriev, G. Wendin and R. Ahuja, Electrodes for Nanoelectronics, “Challenges and Opportunities in Nanoarchitectures”, Halmstad, Sweden, 2006.
    • Anton Grigoriev and Rajeev Ahuja, Ab initio simulation of electrical contacts in molecular electronic devices: from molecular recognition to biosensors applications; Henrik Ottosson, Jariyanee Prasongkit, Anton Grigoriev, Rajeev Ahuja, Jun Jiang and Yi Luo, A first-principles investigation of charge transport through σ/π-conjugated and metal/π-conjugated compounds; J. Prasongkit, A.Grigoriev, G.Wendin and R.Ahuja, The first-principle model study of single molecular switch based on hydrogen tautomerization; T. Blom, H. Jafri, K. Welch, M. Strømme, E. Coronel, A. Grigoriev and K. Leifer, Dielectrophoretic trapping of gold nanoparticles on SAM-prepared nanogaps: A comparative study of different molecular systems, ECME2009.
    • J. Prasongkit, A. Grigoriev, G. Wendin and R. Ahuja, Unusual Conductance in Cumulene Molecular Wires, APS MAR09, 2009.
    • Anton Grigoriev and Rajeev Ahuja, Ab initio simulation of electrical contacts in molecular electronic devices; J. Prasongkit, A. Grigoriev, G. Wendin and R. Ahuja, Conductance of linear carbon chains bridging carbon nanotubes and graphene electrodes; Ralph H. Scheicher, Anton Grigoriev, Jariyanee Prasongkit and Rajeev Ahuja, Transverse Electron Transport through DNA for Applications in Rapid Genome Sequencing; Rikard Emanuelsson, Andreas Wallner, Jariyanee Prasongkit, Anton Grigoriev, Rajeev Ahuja and Henrik Ottosson, An investigation of charge transport through σ/π-conjugated organosilicon compounds; Henrik Ottosson, Jariyanee Prasongkit, Anton Grigoriev, Rajeev Ahuja, Jun Jiang and Yi Luo, A first-principles investigation of charge transport through sp-conjugated and metal p-conjugated compounds; Klaus Leifer, Tobias Blom, Hassan Jafri, Ken Welch, Maria Strømme, E. Coronel and A. Grigoriev, Molecular electronics on non-perfect electrode surfaces, International Conference on Molecular Electronics, Emmetten, Switzerland, 2010 (see corrected record in DIVA).
    • J. Prasongkit, A. Grigoriev, G. Wendin and R. Ahuja, The first-principle study of single molecular switch based on Hydrogen Tautomerization sandwiched between atomic chain electrode APS MAR10, 2010.
    • Yuhui He, Ralph H. Scheicher, Anton Grigoriev, Rajeev Ahuja, Shibing Long, Zhuoyu Ji, Zhaoan Yu and Ming Liu, Fast DNA Sequencing via Transverse Differential Conductance, the annual conference for semiconductor device modeling and simulation society in IEEE: Simulation of Semiconductor Devices and Processes (SISPAD) 2010. The conference proceeding is published in IEEE Transactions on Electron Devices: International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), pp. 313-316, DOI: 10.1109/SISPAD.2010.5604495, 2010.
    • Yuhui He, Ralph H. Scheicher, Anton Grigoriev, Rajeev Ahuja, Shibing Long, Zhuoyu Ji, Zhaoan Yu and Ming Liu, Fast DNA sequencing with graphene-embedded nanoelectrodes, the International Conference on Solid State Devices and Materials (SSDM) 2010 (see program). The conference proceeding is published in: Solid-State and Integrated Circuit Technology (ICSICT), 2010 10th IEEE International Conference on, pp. 1483 – 1485M, DOI: 10.1109/ICSICT.2010.5667534, 2010.
    • S. Hassan M. Jafri, Tobias Blom, Ken Welch, Maria Strømme, Henrik Löfås, Anton Grigoriev, Rajeev Ahuja and Klaus Leifer, Control of junction resistances in molecular electronic devices fabricated by FIB, 36th International Conference on Micro & Nano Engineering (MNE), Genoa, Italy 2010.
    • J. Prasongkit, A. Grigoriev, R. H. Scheicher and R. Ahuja, A molecular electronics approach for whole-genome sequencing, BIO Ångström 2010, Uppsala, Sweden.
    • He, Y., Scheicher, R., Grigoriev, A., Ahuja, R., Long, S., Huo, Z., Liu, M., DNA sequencing with nanopore-embedded bilayer-graphene nanoelectrodes, CSICT-2010 – 2010 10th IEEE International Conference on Solid-State and Integrated Circuit Technology, Proceedings, art. no. 5667534, pp. 1483-1485, 2010.
    • K. Leifer, T. Blom, H. Jafri, H. Löfås, R. Ahuja, A. Grigoriev, A. Wallner and H. Ottosson, Use of a nanoelectrode nanoparticle bridge platform in molecular electronics, ElecMol'10, 5th International Meeting on Molecular Electronics, p. 116, Grenoble, France, 2010.
    • J. Prasongkit, A. Grigoriev, R. Scheicher and R. Ahuja, Transport properties of nucleotides in a graphene nanogap for DNA sequencing, ElecMol’10 5th International Meeting on Molecular Electronics, pp. 86, Grenoble, France, December 2010.
    • Klaus Leifer, Tobias Blom, S. H. M. Jafri, Ken Welch, Maria Strømme, H. Löfås, A. Grigoriev and R. Ahuja, FIB Fabrication and use of high resistance nanogaps for application in molecular electronics, 17th International Microscopy Congress, IMC17, Brazil, 2010 (see record in DIVA).
    • Christian Dahlstrand, Burkhard O. Jahn, Anton Grigoriev, Sebastien Villaume, Rajeev Ahuja and Henrik Ottosson, The Fulvene Unit: A Repeat Unit with Two Easy-to-Use Handles for Polymer Band Gap Variation, 8th European Conference on Computational Chemistry (Satellite meeting to 3rd EuCheMS Chemistry Congress in Nuremberg), Lund, Sweden, 2010.
    • Henrik Löfås, Anton Grigoriev, Jan Isberg and Rajeev Ahuja, Protection groups on alkanedithiol coated gold nanoparticles: mechanism for enhanced electrical resistance, GRADuate School in Advanced Materials for the 21st century: Workshop 2011, Uppsala, Sweden.
    • Yuhui He, Ming Liu, Anton Grigoriev, Ralph H. Scheicher and Rajeev Ahuja, How to improve the sensitivity in transverse electronic measurements of DNA for nucleobase distinction?, Bulletin of the American Physical Society, APS March Meeting 2011 Vol. 56(1), 2011.
    • Ralph H. Scheicher, J. Prasongkit, Anton Grigoriev, Y. He, M. Liu and Rajeev Ahuja, Graphene Nano-Electrodes for DNA Sequencing: an Ab initio Perspective, Bulletin of the American Physical Society, APS March Meeting 2012 Vol. 57(1), 2012.
    • H. Löfås, A. Grigoriev, J. Isberg and R. Ahuja, Conductance traces over a wide range of geometries by ab initio molecular dynamics simulations, Advanced Materials Workshop at GRADuate School in Advanced Materials for the 21st century, Uppsala, Sweden, 2012. The poster won the best poster award.
    • Klaus Leifer, S. Hassan M. Jafri, Tobias Blom, Aqib Hayat, Andreas Wallner, Henrik Ottosson, Henrik Löfås, Anton Grigoriev and Rajeev Ahuya, A FIB-based platform for molecular electronic measurements, The 15th European Microscopy Congress, Manchester Central, United Kingdom, September 2012.
    • Henrik Löfås, Anton Grigoriev, Jan Isberg and Rajeev Ahuja, Computational Study of the Chaotic Behavior in Single-molecule Conduction, MRS Spring Meeting, Electrical Contacts to Nanomaterials and Nanodevices, T3.10, 2013.
    • Ishtiaq Hassan Wani, S.H.M. Jafri, Anton Grigoriev, Andreas Orthaber and Klaus Leifer, Synthesis of nanoscale electronic device by molecular place exchange reaction in the nanoparticle nanoelectrode bridge platform, European Conference on Molecular Electronics (ECME) 2015.
    • Stéven Renault, Viorica Alina Oltean, C. Moyses Araujo, Anton Grigoriev, Kristina Edström and Daniel Brandell, Dilithium benzenedipropiolate: a super-lithiated organic electrode material, IBA 2016 Meeting, Nantes, France, March 2016.
    • Vivekanand Shukla, Anton Grigoriev, Naresh K. Jena and Rajeev Ahuja, Electronic and Transport Properties of Si-S Substituted Phosphorene Bilayer Nano-Junction, MRS Fall Meeting, 2017.

REFERENCES

References are available on request.

Electronic version of this CV is available at http://www.physics.uu.se/research/materials-theory/ongoing-research/condenced-matter-theory/dr.-anton-grigoriev/dr.-anton-grigoriev-cv/

Dr. Sudip Chakraborty

Contact information

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Å13208

Email
Sudip Chakraborty

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Research Objectives

Materials Modeling for Energy Harvesting using cutting edge computational methodology is the prime focus of my research. The specific research interests are as follows:

  • Solar Hydrogen Fuel production
  • Catalytic Reaction Mechanism (HER, ORR & OER)
  • Dye Sensitized Solar Cell (DSSC) & Ultra-thin Solar Cell
  • Efficient Battery materials
  • Searching for optimum hydrogen storage materials
  • Optical properties of Semiconductor Quantum Dots
  • Cluster-Surface Interaction Study in Adsorption Process

Selected Publications

Dr. Moyses Araujo

Contact Information

OfficeÅ13210Telephone+46 18 471 3238EmailC. Moyses AraujoOtherPublications (pdf)

Research Interests

My research involves theoretical modeling of physico-chemical processes in condensed matter, based on first-principles theory, and with primary emphasis on systems for clean-renewable energy applications. In particular, my research activities are oriented to investigate the following problems: (i) Catalytic systems for solar energy conversion and storage. (ii) solar fuel production and storage. (iii) Hydrogen Storage Materials. (iv) Ionic transport in energy conversion materials. (v) Physics of non-crystalline solids. (vi) Properties of defects in solids.

Selected Publications

  • Fuel selection for a regenerative organic fuel cell/flow battery: thermodynamic considerations, C. Moyses Araujo et al., Energy Environ. Sci. 5, 9534 (2012)
  • Highly efficient and robust molecular ruthenium catalysts for water oxidation, Lele Duan, C. Moyses Araujo et al., Proceedings of the National Academy of Sciences of USA (PNAS) 109, 15584 (2012)
  • Tuning redox potentials of bis(imino)pyridine cobalt complexes: an experimental and theoretical study involving solvent and ligand effects, C. Moyses Araujo et al., Dalton Trans. 41, 3562 (2012)
  • Semimetallic dense hydrogen above 260 GPa, S. Lebegue, C. Moyses Araujo et al., Proceedings of the National Academy of Sciences of USA (PNAS) 109, 9766 (2012)

The Organic–Inorganic hybrid perovskites have opened new avenues to develop low cost and high efficiency photovoltaic devices. Perovskites with general formula MAX3 (M=Organic part; A=Pb, Sn; X= Halogens) have attracted significant attention as efficient light harvesters. In particular, CH3NH3PbI3 has been intensely studied over past couple years for solar cell applications. Solar cells based on the hybrid perovskites have shown efficiencies more than 20%, claiming these materials as potential candidates for next generation solar devices. Lead based perovskite solar cells are relatively new devices and modeling of these materials is focused on understanding the materials properties.

Hybrid Perovskites Solar Cells

Additionally, searching Lead free [1] hybrid perovskite is another interesting future challenge of this field. We also focus on stability of Guanidinium (GA) based hybrid perovskites GAPbI3 and GAPbBr3 hybrid perovskite along with electronic properties and solar energy conversion efficiency. Further alloying of GAPbI3 will be considered to evaluate formation probability of intermediate alloy. The outcome is planned to be connected with the experimental observations to have more impact in the scientific community [2].

References

  1. Bromination Induced Stability Enhancement with Multivalley Optical Response Signature in Guanidinium [C(NH2)3]+ Based Hybrid Perovskite Solar Cells, Amitava Banerjee, Sudip Chakraborty, Rajeev Ahuja, Journal of Materials Chemistry A 5(35):18561-18568 (2017)
  2. Substitution induced band structure shape tuning in hybrid perovskites (CH3NH3Pb1-xSnxI3) for efficient solar cell applications, P. Kanhere, Sudip Chakraborty, C. Rupp, R. Ahuja, Z. Chen, RSC Advances, 5, 107497 (2015)
  3. Rational Design and Combinatorial Screening Approach for Lead free and Emergent Hybrid Perovskites, Sudip Chakraborty, W. Xie, N. Mathews, M. Sherburne, R. Ahuja, Mark Asta, S. G. Mhaisalkar, ACS Energy Letters – Perspective, (in press) 2017

Nuclear energy continues to be an important energy source. It is responsible for 27% of the European Union’s (EU) electricity and it is expected that the demand for nuclear power will remain constant in the coming decades. To improve the safety and energy efficiency of nuclear power plants, scientific research on innovative reactor technologies and new nuclear fuel materials is required. In addition, concrete solutions are needed for the long-term environmental safe storage of the radioactive nuclear waste.

Using computational materials modeling we investigate various topics related to nuclear energy, such as thermonuclear properties of current and next-generation nuclear fuel materials, stability and durability of fuel and reactor vessel materials under extreme conditions, and corrosion and dissolution of spent nuclear fuel. Through our theoretical modeling we provide an important knowledge-based component which is essential to obtain a scientifically founded understanding of nuclear energy materials and to be able to predict their long-term behavior.

Name of Diana’s project [Link to Diana’s page]

Name of Peter’s project [Link to Peter’s page]

Name of Mattias’ project [Link to Mattias’ page]

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