Energy Materials

Energy conversion and storage are challenging tasks in material science. Our focus is on interface phenomena in all-solid-state battery materials, photovoltaic absobers and solid state refrigeration. We are using electronic structure calculations in connection with thermodynamic concepts to predict electronic, thermodynamic and kinetic phenomena at interfaces and interphases.

Projects

We are currently working on the following topics:

  • Effective energy storage is closely connected with the development of powerful electrode materials, electrolytes and additives on the material level.
    In the context of all-solid-state batteries we are working on the computational design of new solid electrolytes and stable interfaces to novel electrode masterials.
  • Photovoltaics (PV) is the conversion of light into electricity using semiconducting materials that exhibit the photovoltaic effect. We are using computational modelling in order to understand the influence of intrinsic defects, dopants, dislocations and grain boundaries on the device performance of thin film solar cells.
  • Refrigeration is one of the main sinks of electric energy consumption and massively contributes to worldwide CO2 emissions. We are working on the computational design of novel solid refigerants exhibiting elasto-, baro- and electro-caloric effects.

Read more

We have published results on the following topics:

Gautam, Ajay and Sadowski, Marcel and Ghidiu, Michael and Minafra, Nicolò and Senyshyn, Anatoliy and Albe, Karsten and Zeier, Wolfgang G. (2020):
Engineering the Site‐Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li 6 PS 5 Br.
In: Advanced Energy Materials, p. 2003369. ISSN 1614-6832,
DOI: 10.1002/aenm.202003369,
[Article]

Sicolo, Sabrina and Mock, Markus and Bianchini, Matteo and Albe, Karsten (2020):
And Yet It Moves: LiNiO2, a Dynamic Jahn–Teller System.
In: Chemistry of Materials, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.0c03442,
[Article]

Sadowski, Marcel and Albe, Karsten (2020):
Computational study of crystalline and glassy lithium thiophosphates: Structure, thermodynamic stability and transport properties.
In: Journal of Power Sources, 478, p. 229041. Elsevier, ISSN 03787753,
DOI: 10.1016/j.jpowsour.2020.229041,
[Article]

Nowroozi, Mohammad Ali and Wissel, Kerstin and Donzelli, Manuel and Hosseinpourkahvaz, Niloofar and Plana-Ruiz, Sergi and Kolb, Ute and Schoch, Roland and Bauer, Matthias and Malik, Ali Muhammad and Rohrer, Jochen and Ivlev, Sergei and Kraus, Florian and Clemens, Oliver (2020):
High cycle life all-solid-state fluoride ion battery with La2NiO4+d high voltage cathode.
In: Communications Materials, 1 (1), ISSN 2662-4443,
DOI: 10.1038/s43246-020-0030-5,
[Article]

Wissel, Kerstin and Malik, Ali Muhammad and Vasala, Sami and Plana-Ruiz, Sergi and Kolb, Ute and Slater, Peter R. and da Silva, Ivan and Alff, Lambert and Rohrer, Jochen and Clemens, Oliver (2020):
Topochemical Reduction of La2NiO3F2: The First Ni-Based Ruddlesden–Popper n = 1 T′-Type Structure and the Impact of Reduction on Magnetic Ordering.
In: Chemistry of Materials, 32 (7), pp. 3160-3179. ACS Publications, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.0c00193,
[Article]

Gautam, Ajay and Sadowski, Marcel and Prinz, Nils and Eickhoff, Henrik and Minafra, Nicolò and Ghidiu, Michael and Culver, Sean P. and Albe, Karsten and Fässler, Thomas F. and Zobel, Mirijam and Zeier, Wolfgang G. (2019):
Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li6PS5Br.
31, In: Chemistry of Materials, 2019 (24), pp. 10178-10185. American Chemical Society, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.9b03852,
[Article]

Wissel, Kerstin and Dasgupta, Supratik and Benes, Alexander and Schoch, Roland and Bauer, Matthias and Witte, Ralf and Fortes, Andrew Dominic and Erdem, Emre and Rohrer, Jochen and Clemens, Oliver (2018):
Developing intercalation based anode materials for fluoride-ion batteries: topochemical reduction of Sr2TiO3F2via a hydride based defluorination process.
In: Journal of Materials Chemistry A, 6 (44), pp. 22013-22026. Royal Society of Chemistry, ISSN 2050-7488,
DOI: 10.1039/C8TA01012A,
[Article]

Wissel, Kerstin and Heldt, Jonas and Groszewicz, Pedro B. and Dasgupta, Supratik and Breitzke, Hergen and Donzelli, Manuel and Waidha, Aamir I. and Fortes, Andrew Dominic and Rohrer, Jochen and Slater, Peter R. and Buntkowsky, Gerd and Clemens, Oliver (2018):
Topochemical Fluorination of La2NiO4+d: Unprecedented Ordering of Oxide and Fluoride Ions in La2NiO3F2.
In: Inorganic Chemistry, 57 (11), pp. 6549-6560. ACS Publications, ISSN 0020-1669,
DOI: 10.1021/acs.inorgchem.8b00661,
[Article]

Nowroozi, Mohammad Ali and Ivlev, Sergei and Rohrer, Jochen and Clemens, Oliver (2018):
La2CoO4: a new intercalation based cathode material for fluoride ion batteries with improved cycling stability.
In: Journal of Materials Chemistry A, 6 (11), pp. 4658-4669. Royal Society of Chemistry, ISSN 2050-7488,
DOI: 10.1039/c7ta09427b,
[Article]

Sadowski, Marcel and Sicolo, Sabrina and Albe, Karsten (2018):
Defect thermodynamics and interfacial instability of crystalline Li_4P_2S_6.
In: Solid State Ionics, 319, pp. 53-60. ISSN 01672738,
DOI: 10.1016/j.ssi.2018.01.047,
[Article]

Sicolo, Sabrina and Kalcher, Constanze and Sedlmaier, Stefan J. and Janek, Jürgen and Albe, Karsten (2018):
Diffusion mechanism in the superionic conductor Li 4 PS 4 I studied by first-principles calculations.
In: Solid State Ionics, 319, pp. 83-91. ISSN 01672738,
DOI: 10.1016/j.ssi.2018.01.046,
[Article]

Fingerle, Mathias and Buchheit, Roman and Sicolo, Sabrina and Albe, Karsten and Hausbrand, René (2017):
Reaction and Space Charge Layer Formation at the LiCoO2–LiPON Interface: Insights on Defect Formation and Ion Energy Level Alignment by a Combined Surface Science–Simulation Approach.
In: Chemistry of Materials, 29 (18), pp. 7675-7685. ACS Publications, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.7b00890,
[Article]

Sadowski, Marcel (2017):
Ab-initio calculations of structure and properties of lithium thiophosphates (V2).
Darmstadt, TU Darmstadt, [Master Thesis]

Sicolo, Sabrina and Fingerle, Mathias and Hausbrand, René and Albe, Karsten (2017):
Interfacial instability of amorphous LiPON against lithium: A combined Density Functional Theory and spectroscopic study.
In: Journal of Power Sources, 354, pp. 124-133. ISSN 03787753,
[Article]

Nowroozi, Mohammad Ali and Wissel, Kerstin and Rohrer, Jochen and Munnangi, Anji Reddy and Clemens, Oliver (2017):
LaSrMnO4: Reversible Electrochemical Intercalation of Fluoride Ions in the Context of Fluoride Ion Batteries.
In: Chemistry of Materials, 29 (8), pp. 3441-3453. ACS Publications, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.6b05075,
[Article]

Dietrich, Christian and Sadowski, Marcel and Sicolo, Sabrina and Weber, Dominik A. and Sedlmaier, Stefan J. and Weldert, Kai S. and Indris, Sylvio and Albe, Karsten and Janek, Jürgen and Zeier, Wolfgang G. (2016):
Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li_4P_2S_6.
In: Chemistry of Materials, 28 (23), pp. 8764-8773. ISSN 0897-4756,
[Article]

Clemens, Oliver and Rohrer, Jochen and Nénert, Gwilherm (2016):
Magnetic structures of the low temperature phase of Mn3(VO4)2– towards understanding magnetic ordering between adjacent Kagomé layers.
In: Dalton Trans., 45 (1), pp. 156-171. Royal Society of Chemistry, ISSN 1477-9226,
[Article]

Sicolo, Sabrina and Albe, Karsten (2016):
First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON).
In: Journal of Power Sources, 331, pp. 382-390. ISSN 03787753,
[Article]

Bhat, S. and Wiehl, L. and Molina-Luna, Leopoldo and Mugnaioli, Enrico and Lauterbach, Stefan and Sicolo, S. and Kroll, P. and Duerrschnabel, Michael and Nishiyama, N. and Kolb, Ute and Albe, K. and Kleebe, Hans-Joachim and Riedel, Ralf (2015):
High Pressure Synthesis of Novel Boron Oxynitride ‘B6N4O3’ with Sphalerite Type Structure.
In: Chemistry of Materials, 27 (17), pp. 5907-5914. American Chemical Society, ISSN 1520-5002,
DOI: 10.1021/acs.chemmater.5b01706,
[Article]

Bhat, Shrikant and Wiehl, Leonore and Molina-Luna, Leopoldo and Mugnaioli, Enrico and Lauterbach, Stefan and Sicolo, Sabrina and Kroll, Peter and Duerrschnabel, Michael and Nishiyama, Norimasa and Kolb, Ute and Albe, Karsten and Kleebe, Hans-Joachim and Riedel, Ralf (2015):
High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure.
In: Chemistry of Materials, 27 (17), pp. 5907-5914. ACS Publications, ISSN 0897-4756,
[Article]

Hausbrand, René and Cherkashinin, Gennady and Ehrenberg, Helmut and Gröting, Melanie and Albe, Karsten and Hess, Christian and Jaegermann, Wolfram (2015):
Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches.
In: Materials Science and Engineering: B, 192, pp. 3-15. ISSN 09215107,
[Article]

Clemens, Oliver and Gröting, Melanie and Witte, Ralf and Perez-Mato, J. Manuel and Loho, Christoph and Berry, Frank J. and Kruk, Robert and Knight, Kevin S. and Wright, Adrian J. and Hahn, Horst and Slater, Peter R. (2014):
Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering.
In: Inorganic Chemistry, 53 (12), pp. 5911-5921. ACS Publications, ISSN 0020-1669,
[Article]

Ghorbani, Elaheh and Barragan-Yani, Daniel and Albe, Karsten (2020):
Towards intermediate-band photovoltaic absorbers: theoretical insights on the incorporation of Ti and Nb in In2S3.
In: npj Computational Materials, 6 (93), pp. 1-9. Springer Nature, ISSN 2057-3960,
DOI: 10.1038/s41524-020-00350-2,
[Article]

Li, Chen and Sanli, Ekin Simsek and Barragan-Yani, Daniel and Stange, Helena and Heinemann, Marc-Daniel and Greiner, Dieter and Sigle, Wilfried and Mainz, Roland and Albe, Karsten and Abou-Ras, Daniel and van Aken, Peter A. (2020):
Secondary-Phase-Assisted Grain Boundary Migration in CuInSe2.
In: Physical Review Letters, 124 (9), pp. 095702. American Physical Society, ISSN 0031-9007,
DOI: 10.1103/PhysRevLett.124.095702,
[Article]

Ghorbani, Elaheh (2020):
On efficiency of earth-abundant chalcogenide photovoltaic materials buffered with CdS: The limiting effect of band alignment.
In: Journal of Physics: Energy, pp. 1-7. IOP Publishing Ltd., ISSN 2515-7655,
DOI: 10.1088/2515-7655/ab6942,
[Article]

Ghorbani, Elaheh and Erhart, Paul and Albe, Karsten (2019):
Energy level alignment of Cu(In,Ga)(S,Se)2 absorber compounds with In2S3, NaIn5S8, and CuIn5S8 Cd-free buffer materials.
In: Physical Review Materials, 3 (7), pp. 075401-1. American Physical Society, ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.3.075401,
[Article]

Ghorbani, Elaheh and Erhart, Paul and Albe, Karsten (2019):
New insights on the nature of impurity levels in V-doped In2S3: why is it impossible to obtain a metallic intermediate band?
In: Journal of Materials Chemistry A, 7 (13), pp. 7745-7751. RSC Publishing, ISSN 2050-7488,
DOI: 10.1039/C9TA01629E,
[Article]

Ghorbani, Elaheh and Albe, Karsten (2018):
Role of oxygen and chlorine impurities in β−In2S3 : A first-principles study.
In: Physical Review B, 98 (20), pp. 205201(1-8). ISSN 2469-9950,
DOI: 10.1103/PhysRevB.98.205201,
[Article]

Barragan-Yani, Daniel Antonio (2018):
First-principles study of dislocations in Cu(In,Ga)Se2 solar cell absorbers.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Barragan-Yani, D. and Albe, K. (2018):
Influence of Na and Ga on the electrical properties of perfect 60° dislocations in Cu(In, Ga)Se2 thin-film photovoltaic absorbers.
In: Journal of Applied Physics, 123 (16), pp. 165705 (9). ISSN 0021-8979,
DOI: 10.1063/1.5026483,
[Article]

Ghorbani, Elaheh and Albe, Karsten (2018):
Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory.
In: Journal of Applied Physics, 123 (10), pp. 103103 (1-6). American Institute of Physics, ISSN 0021-8979,
DOI: 10.1063/1.5020376,
[Article]

Simsek Sanli, E. and Barragan-Yani, D. and Ramasse, Q. M. and Albe, K. and Mainz, R. and Abou-Ras, D. and Weber, A. and Kleebe, Hans-Joachim and van Aken, Peter A. (2017):
Point defect segregation and its role in the detrimental nature of Frank partials in Cu(In,Ga)Se_2 thin-film absorbers.
In: Physical Review B, 95 (19), pp. 195209 (6). ISSN 2469-9950,
[Article]

Barragan-Yani, Daniel and Albe, Karsten (2017):
Atomic and electronic structure of perfect dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 studied by first-principles calculations.
In: Physical Review B, 95 (11), pp. 115203(11). ISSN 2469-9950,
[Article]

Pohl, Johan and Albe, Karsten (2013):
Intrinsic point defects in CuInSe_{2} and CuGaSe_{2} as seen via screened-exchange hybrid density functional theory.
In: Physical Review B, 87 (24), pp. 245203-(16). American Physical Society, ISSN 1098-0121,
[Article]

Pohl, Johan (2013):
Structure and properties of defects in photovoltaics absorber material: Atomic scale computer simulations of Si and Cu(In,Ga)Se2.
Darmstadt, TU Darmstadt,
[Ph.D. Thesis]

Pohl, Johan and Albe, Karsten (2011):
ERRATUM: "Thermodynamics and kinetics of the copper vacancy in CuInSe, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory".
In: J. Appl. Phys., 110 (10), pp. 109905-1-109905-2. American Institute of Physics, [Article]

Pohl, Johan and Klein, Andreas and Albe, Karsten (2011):
Role of copper interstitials in CuInSe2: First-principles calculations.
In: Physical Review B, 84 (12), p. 121201. ISSN 1098-0121,
[Article]

Pohl, Johan and Albe, Karsten (2010):
Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory.
In: J. Appl. Phys., 108 (2), pp. 109905-1. American Institute of Physics, ISSN 0021-8979,
[Article]

Ma, Yangbin and Xu, Bai-Xiang and Albe, Karsten and Grünebohm, Anna (2018):
Tailoring the electrocaloric effect by internal bias fields and field protocols.
In: Physical Review Applied, 10 (2), pp. 024048. AMER PHYSICAL SOC, ISSN 2331-7019,
DOI: 10.1103/PhysRevApplied.10.024048,
[Article]

Grünebohm, Anna and Ma, Yang-Bin and Marathe, Madhura and Xu, Bai-Xiang and Albe, Karsten and Kalcher, Constanze and Meyer, Kai-Christian and Shvartsman, Vladimir V. and Lupascu, Doru C. and Ederer, Claude (2018):
On the origin of the inverse electrocaloric effect.
In: Energy Technology, 6 (8), pp. 1491-1511. WILEY-VCH Verlag, ISSN 2194-4296,
DOI: 10.1002/ente.201800166,
[Article]

Weyland, Florian and Bradesko, Andraz and Ma, Yang-Bin and Koruza, Jurij and Xu, Bai-Xiang and Albe, Karsten and Rojac, Tadej and Novak, Nikola (2018):
Impact of polarization dynamics and charged defects on electrocaloric response of ferroelectric Pb(Zr,Ti)O3 ceramics.
In: Energy Technology, 6 (8), pp. 1519-1525. WILEY-VCH Verlag, Weinhem, Germany, ISSN 2194-4296,
DOI: 10.1002/ente.201800140,
[Article]

Ma, Yang-Bin and Molin, Christian and Shvartsman, Vladimir V. and Gebhardt, Sylvia and Lupascu, Doru C. and Albe, Karsten and Xu, Bai-Xiang (2017):
State transition and electrocaloric effect of BaZr_xTi_1-xO_3: Simulation and experiment.
In: J. Appl. Phys., 121 (2), pp. 024103. American Institute of Physics, ISSN 0021-8979,
[Article]

Ma, Yang-Bin and Grünebohm, Anna and Meyer, Kai-Christian and Albe, Karsten and Xu, Bai-Xiang (2016):
Positive and negative electrocaloric effect in BaTiO3 in the presence of defect dipoles.
In: Physical Review B, 94 (9), pp. 094113. ISSN 2469-9950,
[Article]

Ma, Yang-Bin and Novak, Nikola and Koruza, Jurij and Yang, Tongqing and Albe, Karsten and Xu, Bai-Xiang (2016):
Enhanced electrocaloric cooling in ferroelectric single crystals by electric field reversal.
In: Physical Review B, 94 (10), pp. 100104 (1. APS Publishing, ISSN 2469-9950,
[Article]

Ma, Yang-Bin and Albe, Karsten and Xu, Bai-Xiang (2015):
Monte Carlo simulations of the electrocaloric effect in relaxor ferroelectrics.
In: IEEE Proceedings of the 2015 IEEE International Symposium on Application of Ferroelectrics (ISAF),
[Conference or Workshop Item]

Ma, Yang-Bin and Albe, Karsten and Xu, Bai-Xiang (2015):
Lattice-based Monte Carlo simulations of the electrocaloric effect in ferroelectrics and relaxor ferroelectrics.
In: Physical Review B, 91 (18), pp. 184108(1-13). American Physical Society, [Article]

Kalcher, Constanze (2014):
Monte Carlo Simulations of the Electrocaloric Effect in Relaxor Ferroelectrics.
TU Darmstadt, [Master Thesis]

Fähler, Sebastian and Rößler, Ulrich K. and Kastner, Oliver and Eckert, Jürgen and Eggeler, Gunther and Emmerich, Heike and Entel, Peter and Müller, Stefan and Quandt, Eckhard and Albe, Karsten (2012):
Caloric Effects in Ferroic Materials: New Concepts for Cooling.
In: Advanced Engineering Materials, 14 (1-2), pp. 10-19. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, [Article]