Energiematerialien

Energieumwandlung und -speicherung sind herausfordernde Aufgaben in der Materialwissenschaft. Unser Fokus liegt auf Grenzflächenphänomenen in Festkörperbatteriematerialien, Photovoltaikabsobern und Festkörperkühlung. Wir verwenden Elektronenstrukturrechnungen in Verbindung mit thermodynamischen Konzepten, um elektronische, thermodynamische und kinetische Phänomene an Grenzflächen und Interphasen vorherzusagen.

Projekte

Derzeit arbeiten wir an folgenden Themen:

  • Effektive Energiespeicherung ist eng mit der Entwicklung leistungsfähiger Elektrodenmaterialien, Elektrolyte und Additive auf Materialebene verbunden. Im Kontext der Entwicklung von Festkörperbatterien arbeiten wir am rechnergestützten Entwurf neuer Festelektrolyte und stabiler Grenzflächen zu neuartigen Elektrodenmaterialien.
  • Photovoltaik (PV) ist die Umwandlung von Licht in Elektrizität unter Verwendung von Halbleitermaterialien, die den Photovoltaikeffekt aufweisen. Wir verwenden Computermodelle, um den Einfluss von intrinsischen Defekten, Dotierstoffen, Versetzungen und Korngrenzen auf die Geräteleistung von Dünnschichtsolarzellen zu verstehen.
  • Kühlgeräte sind haben einen großen Anteil am weltweiten Stromverbrauch und tragen massiv zu den weltweiten CO2-Emissionen bei. Wir arbeiten an der rechnergestützten Gestaltung neuartiger fester Kältemittel mit elasto-, baro- und elektrokalorischen Effekten.

Mehr erfahren

Unsere Publikationen zu den Themenfeldern:

Guhl, Conrad ; Rohrer, Jochen ; Kehne, Philipp ; Ferber, Thimo ; Alff, Lambert ; Albe, Karsten ; Jaegermann, Wolfram ; Komissinskiy, Philipp ; Hausbrand, René (2021):
The role of covalent bonding and anionic redox for the performance of sodium cobaltate electrode materials.
In: Energy Storage Materials, Elsevier, ISSN 24058297,
DOI: 10.1016/j.ensm.2021.02.008,
[Artikel]

Gautam, Ajay ; Sadowski, Marcel ; Ghidiu, Michael ; Minafra, Nicolò ; Senyshyn, Anatoliy ; Albe, Karsten ; 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, S. 2003369. ISSN 1614-6832,
DOI: 10.1002/aenm.202003369,
[Artikel]

Sicolo, Sabrina ; Mock, Markus ; Bianchini, Matteo ; 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,
[Artikel]

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

Nowroozi, Mohammad Ali ; Wissel, Kerstin ; Donzelli, Manuel ; Hosseinpourkahvaz, Niloofar ; Plana-Ruiz, Sergi ; Kolb, Ute ; Schoch, Roland ; Bauer, Matthias ; Malik, Ali Muhammad ; Rohrer, Jochen ; Ivlev, Sergei ; Kraus, Florian ; 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,
[Artikel]

Wissel, Kerstin ; Malik, Ali Muhammad ; Vasala, Sami ; Plana-Ruiz, Sergi ; Kolb, Ute ; Slater, Peter R. ; da Silva, Ivan ; Alff, Lambert ; Rohrer, Jochen ; 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), S. 3160-3179. ACS Publications, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.0c00193,
[Artikel]

Gautam, Ajay ; Sadowski, Marcel ; Prinz, Nils ; Eickhoff, Henrik ; Minafra, Nicolò ; Ghidiu, Michael ; Culver, Sean P. ; Albe, Karsten ; Fässler, Thomas F. ; Zobel, Mirijam ; 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), S. 10178-10185. American Chemical Society, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.9b03852,
[Artikel]

Wissel, Kerstin ; Dasgupta, Supratik ; Benes, Alexander ; Schoch, Roland ; Bauer, Matthias ; Witte, Ralf ; Fortes, Andrew Dominic ; Erdem, Emre ; Rohrer, Jochen ; 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), S. 22013-22026. Royal Society of Chemistry, ISSN 2050-7488,
DOI: 10.1039/C8TA01012A,
[Artikel]

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

Nowroozi, Mohammad Ali ; Ivlev, Sergei ; Rohrer, Jochen ; 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), S. 4658-4669. Royal Society of Chemistry, ISSN 2050-7488,
DOI: 10.1039/c7ta09427b,
[Artikel]

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

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

Fingerle, Mathias ; Buchheit, Roman ; Sicolo, Sabrina ; Albe, Karsten ; 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), S. 7675-7685. ACS Publications, ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.7b00890,
[Artikel]

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

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

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

Dietrich, Christian ; Sadowski, Marcel ; Sicolo, Sabrina ; Weber, Dominik A. ; Sedlmaier, Stefan J. ; Weldert, Kai S. ; Indris, Sylvio ; Albe, Karsten ; Janek, Jürgen ; 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), S. 8764-8773. ISSN 0897-4756,
[Artikel]

Clemens, Oliver ; Rohrer, Jochen ; 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), S. 156-171. Royal Society of Chemistry, ISSN 1477-9226,
[Artikel]

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

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

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

Hausbrand, René ; Cherkashinin, Gennady ; Ehrenberg, Helmut ; Gröting, Melanie ; Albe, Karsten ; Hess, Christian ; 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, S. 3-15. ISSN 09215107,
[Artikel]

Clemens, Oliver ; Gröting, Melanie ; Witte, Ralf ; Perez-Mato, J. Manuel ; Loho, Christoph ; Berry, Frank J. ; Kruk, Robert ; Knight, Kevin S. ; Wright, Adrian J. ; Hahn, Horst ; 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), S. 5911-5921. ACS Publications, ISSN 0020-1669,
[Artikel]

Ghorbani, Elaheh ; Barragan-Yani, Daniel ; 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), S. 1-9. Springer Nature, ISSN 2057-3960,
DOI: 10.1038/s41524-020-00350-2,
[Artikel]

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

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, S. 1-7. IOP Publishing Ltd., ISSN 2515-7655,
DOI: 10.1088/2515-7655/ab6942,
[Artikel]

Ghorbani, Elaheh ; Erhart, Paul ; 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), S. 075401-1. American Physical Society, ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.3.075401,
[Artikel]

Ghorbani, Elaheh ; Erhart, Paul ; 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), S. 7745-7751. RSC Publishing, ISSN 2050-7488,
DOI: 10.1039/C9TA01629E,
[Artikel]

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

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

Barragan-Yani, D. ; 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), S. 165705 (9). ISSN 0021-8979,
DOI: 10.1063/1.5026483,
[Artikel]

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

Simsek Sanli, E. ; Barragan-Yani, D. ; Ramasse, Q. M. ; Albe, K. ; Mainz, R. ; Abou-Ras, D. ; Weber, A. ; Kleebe, Hans-Joachim ; 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), S. 195209 (6). ISSN 2469-9950,
[Artikel]

Barragan-Yani, Daniel ; 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), S. 115203(11). ISSN 2469-9950,
[Artikel]

Pohl, Johan ; 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), S. 245203-(16). American Physical Society, ISSN 1098-0121,
[Artikel]

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,
[Dissertation]

Pohl, Johan ; 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), S. 109905-1-109905-2. American Institute of Physics, [Artikel]

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

Pohl, Johan ; 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), S. 109905-1. American Institute of Physics, ISSN 0021-8979,
[Artikel]

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

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

Weyland, Florian ; Bradesko, Andraz ; Ma, Yang-Bin ; Koruza, Jurij ; Xu, Bai-Xiang ; Albe, Karsten ; Rojac, Tadej ; 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), S. 1519-1525. WILEY-VCH Verlag, Weinhem, Germany, ISSN 2194-4296,
DOI: 10.1002/ente.201800140,
[Artikel]

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

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

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

Ma, Yang-Bin ; Albe, Karsten ; 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),
[Konferenzveröffentlichung]

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

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

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