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Technical University of Munich
Technical University of Munich

Theory of Functional Energy Materials

What determines the properties of functional materials? How can we optimize them for applications in energy devices such as solar cells? These ideas and highly fruitful collaborations with experimental partners drive the research of the focus group clustered around Prof. Egger. Our aim is to provide answers and pose new questions for materials and solid-state systems that are useful for existing technologies or may help discover new ones. To this end we use theoretical and computational tools to describe these notoriously complex systems at the atomic scale. Our portfolio includes electronic-structure and molecular-dynamics techniques from the “first-principles arena”, with the ultimate goal to predict novel energy materials.

Publications by the Focus Group

2023

  • Kretz, Bernhard; Wutz, Philipp; Schedlbauer, Jakob; Vogelsang, Jan; Lupton, John M.; Egger, David A.: Role of Preaggregation in Single-Molecule Photoredox Catalysis. The Journal of Physical Chemistry C 127 (24), 2023, 11666-11671 more…
  • Righetto, Marcello; Caicedo-Dávila, Sebastián; Sirtl, Maximilian T.; Lim, Vincent J.-Y.; Patel, Jay B.; Egger, David A.; Bein, Thomas; Herz, Laura M.: Alloying Effects on Charge-Carrier Transport in Silver–Bismuth Double Perovskites. The Journal of Physical Chemistry Letters 14 (46), 2023, 10340-10347 more…
  • Schilcher, Maximilian J.; Abramovitch, David J.; Mayers, Matthew Z.; Tan, Liang Z.; Reichman, David R.; Egger, David A.: Correlated anharmonicity and dynamic disorder control carrier transport in halide perovskites. Physical Review Materials 7 (8), 2023 more…
  • Seidl, Stefan A.; Zhu, Xiangzhou; Reuveni, Guy; Aharon, Sigalit; Gehrmann, Christian; Caicedo-Dávila, Sebastián; Yaffe, Omer; Egger, David A.: Anharmonic Fluctuations Govern the Band Gap of Halide Perovskites. , 2023 more…

2022

  • Brenner, Thomas M.; Grumet, Manuel; Till, Paul; Asher, Maor; Zeier, Wolfgang G.; Egger, David A.; Yaffe, Omer: Anharmonic Lattice Dynamics in Sodium Ion Conductors. The Journal of Physical Chemistry Letters 13 (25), 2022, 5938-5945 more…
  • Egger, David A.: Interfaces boost response to electric fields in layered oxides. Nature 609 (7928), 2022, 680-681 more…
  • Gehrmann, Christian; Caicedo‐Dávila, Sebastián; Zhu, Xiangzhou; Egger, David A.: Transversal Halide Motion Intensifies Band‐To‐Band Transitions in Halide Perovskites. Advanced Science 9 (16), 2022 more…
  • Kretz, Bernhard; Egger, David A.: Accurate non-adiabatic couplings from optimally tuned range-separated hybrid functionals. The Journal of Chemical Physics 157 (10), 2022 more…
  • Liu, Shangpu; Heindl, Markus W.; Fehn, Natalie; Caicedo-Dávila, Sebastián; Eyre, Lissa; Kronawitter, Silva Maria; Zerhoch, Jonathan; Bodnar, Stanislav; Shcherbakov, Andrii; Stadlbauer, Anna; Kieslich, Gregor; Sharp, Ian D.; Egger, David A.; Kartouzian, Aras; Deschler, Felix: Optically Induced Long-Lived Chirality Memory in the Color-Tunable Chiral Lead-Free Semiconductor (<i>R</i>)/(<i>S</i>)-CHEA<sub>4</sub>Bi<sub>2</sub>Br<sub><i>x</i></sub>I<sub>10–<i>x</i></sub> (<i>x</i> = 0–10). Journal of the American Chemical Society 144 (31), 2022, 14079-14089 more…
  • Reuveni, Guy; Diskin-Posner, Yael; Gehrmann, Christian; Godse, Shravan; Gkikas, Giannis G.; Buchine, Isaac; Aharon, Sigalit; Korobko, Roman; Stoumpos, Constantinos C.; Egger, David A.; Yaffe, Omer: Static and Dynamic Disorder in Formamidinium Lead Bromide Single Crystals. , 2022 more…
  • Zhu, Xiangzhou; Caicedo-Dávila, Sebastián; Gehrmann, Christian; Egger, David A.: Probing the Disorder Inside the Cubic Unit Cell of Halide Perovskites from First-Principles. ACS Applied Materials &amp; Interfaces 14 (20), 2022, 22973-22981 more…
  • Ziegler, Jonas D.; Lin, Kai-Qiang; Meisinger, Barbara; Zhu, Xiangzhou; Kober-Czerny, Manuel; Nayak, Pabitra K.; Vona, Cecilia; Taniguchi, Takashi; Watanabe, Kenji; Draxl, Claudia; Snaith, Henry J.; Lupton, John M.; Egger, David A.; Chernikov, Alexey: Excitons at the Phase Transition of 2D Hybrid Perovskites. ACS Photonics 9 (11), 2022, 3609-3616 more…

2021

  • Chen, Xiaoping; Kretz, Bernhard; Adoah, Francis; Nickle, Cameron; Chi, Xiao; Yu, Xiaojiang; del Barco, Enrique; Thompson, Damien; Egger, David A.; Nijhuis, Christian A.: A single atom change turns insulating saturated wires into molecular conductors. Nature Communications 12 (1), 2021 more…
  • Schilcher, Maximilian J.; Robinson, Paul J.; Abramovitch, David J.; Tan, Liang Z.; Rappe, Andrew M.; Reichman, David R.; Egger, David A.: The Significance of Polarons and Dynamic Disorder in Halide Perovskites. ACS Energy Letters 6 (6), 2021, 2162-2173 more…
  • Schmidt-Mende, Lukas; Dyakonov, Vladimir; Olthof, Selina; Ünlü, Feray; Lê, Khan Moritz Trong; Mathur, Sanjay; Karabanov, Andrei D.; Lupascu, Doru C.; Herz, Laura M.; Hinderhofer, Alexander; Schreiber, Frank; Chernikov, Alexey; Egger, David A.; Shargaieva, Oleksandra; Cocchi, Caterina; Unger, Eva; Saliba, Michael; Byranvand, Mahdi Malekshahi; Kroll, Martin; Nehm, Frederik; Leo, Karl; Redinger, Alex; Höcker, Julian; Kirchartz, Thomas; Warby, Jonathan; Gutierrez-Partida, Emilio; Neher, Dieter; Stolterfoht, Martin; Würfel, Uli; Unmüssig, Moritz; Herterich, Jan; Baretzky, Clemens; Mohanraj, John; Thelakkat, Mukundan; Maheu, Clément; Jaegermann, Wolfram; Mayer, Thomas; Rieger, Janek; Fauster, Thomas; Niesner, Daniel; Yang, Fengjiu; Albrecht, Steve; Riedl, Thomas; Fakharuddin, Azhar; Vasilopoulou, Maria; Vaynzof, Yana; Moia, Davide; Maier, Joachim; Franckevičius, Marius; Gulbinas, Vidmantas et al.: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. APL Materials 9 (10), 2021 more…
  • Seidl, Stefan A.; Kretz, Bernhard; Gehrmann, Christian; Egger, David A.: Assessing the accuracy of screened range-separated hybrids for bulk properties of semiconductors. Physical Review Materials 5 (3), 2021 more…

2020

  • Asher, Maor; Angerer, Daniel; Korobko, Roman; Diskin‐Posner, Yael; Egger, David A.; Yaffe, Omer: Anharmonic Lattice Vibrations in Small‐Molecule Organic Semiconductors. Advanced Materials 32 (10), 2020, 1908028 more…
  • Brenner, Thomas M.; Gehrmann, Christian; Korobko, Roman; Livneh, Tsachi; Egger, David A.; Yaffe, Omer: Anharmonic host-lattice dynamics enable fast ion conduction in superionic AgI. Physical Review Materials 4 (11), 2020 more…
  • Dyksik, Mateusz; Duim, Herman; Zhu, Xiangzhou; Yang, Zhuo; Gen, Masaki; Kohama, Yoshimitsu; Adjokatse, Sampson; Maude, Duncan K.; Loi, Maria Antonietta; Egger, David A.; Baranowski, Michal; Plochocka, Paulina: Broad Tunability of Carrier Effective Masses in Two-Dimensional Halide Perovskites. ACS Energy Letters 5 (11), 2020, 3609-3616 more…
  • Hernangómez-Pérez, Daniel; Schlör, Jakob; Egger, David A.; Patera, Laerte L.; Repp, Jascha; Evers, Ferdinand: Reorganization energy and polaronic effects of pentacene on NaCl films. arXiv, 2020 more…
  • Kretz, Bernhard; Egger, David A.: Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation 17 (1), 2020, 357-366 more…
  • Ziegler, Jonas D.; Zipfel, Jonas; Meisinger, Barbara; Menahem, Matan; Zhu, Xiangzhou; Taniguchi, Takashi; Watanabe, Kenji; Yaffe, Omer; Egger, David A.; Chernikov, Alexey: Fast and Anomalous Exciton Diffusion in Two-Dimensional Hybrid Perovskites. Nano Letters 20 (9), 2020, 6674-6681 more…

2019

  • Chen, Xiaoping; Annadata, Harshini V.; Kretz, Bernhard; Zharnikov, Michael; Chi, Xiao; Yu, Xiaojiang; Egger, David A.; Nijhuis, Christian A.: Interplay of Collective Electrostatic Effects and Level Alignment Dictates the Tunneling Rates across Halogenated Aromatic Monolayer Junctions. The Journal of Physical Chemistry Letters 10 (14), 2019, 4142-4147 more…
  • Cohen, Ayala V.; Egger, David A.; Rappe, Andrew M.; Kronik, Leeor: Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr<sub>3</sub>. The Journal of Physical Chemistry Letters 10 (16), 2019, 4490-4498 more…
  • Gehrmann, Christian; Egger, David A.: Dynamic shortening of disorder potentials in anharmonic halide perovskites. Nature Communications 10 (1), 2019 more…
  • Wing, Dahvyd; Haber, Jonah B.; Noff, Roy; Barker, Bradford; Egger, David A.; Ramasubramaniam, Ashwin; Louie, Steven G.; Neaton, Jeffrey B.; Kronik, Leeor: Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> plus Bethe-Salpeter approach. Physical Review Materials 3 (6), 2019 more…
  • Wruss, Elisabeth; Prokopiou, Georgia; Kronik, Leeor; Zojer, Egbert; Hofmann, Oliver T.; Egger, David A.: Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver. Physical Review Materials 3 (8), 2019 more…
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