Technische Universität München
Professur für Theorie funktionaler Energiematerialien (Prof. Egger)
James-Franck-Str. 1
85748 Garching b. München
Unser Forschungsgebiet umfasst die mikroskopische Theorie funktionaler Materialien, welche in Bauteilen zur Energiekonversion, wie zum Beispiel Solarzellen, eingesetzt werden. Ein Ziel unser Forschungsarbeit ist die Entdeckung neuer Energiematerialien, welche unter anderem die Effizienz von Solarzellen erhöhen sollen. Dazu entwickeln und nützen wir verschiedene theoretische Methoden, um physikalische Eigenschaften von Molekülen, Festköpern und nanostrukturierten Grenzflächen zu berechnen. Zu diesen zählen Verfahren der elektronischen Strukturberechnung und Molekulardynamik.
Nature Communications
Abstract: Predicting optoelectronic properties of large-scale atomistic systems under realistic conditions is crucial for rational materials design, yet computationally prohibitive with first-principles…
npj Computational Materials
Abstract: The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationally expensive even…
Physical Review Materials
Abstract: Predicting and explaining charge carrier transport in halide perovskites is a formidable challenge because of the unusual vibrational and electron-phonon coupling properties of these materials. This…
Journal of Chemical Physics
Abstract: Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are…
Physical Review Letters
Abstract: Anharmonic atomic motions can strongly influence the optoelectronic properties of materials but how these effects are connected to the underlying phonon band structure is not understood well. We…
ACS Energy Letters
Abstract: Previous studies indicated that defects in halide perovskites can generate shallow electronic states, which are crucial for their performance in devices. However, how shallow states persist amid…
Journal of the American Chemical Society
Abstract: The successful design of solid-state photo- and electrochemical devices depends on the careful engineering of point defects in solid-state ion conductors. Characterization of point defects is critical…
Advanced Materials
Abstract: The (opto)electronic behavior of semiconductors depends on their (quasi-)free electronic carrier densities. These are regulated by semiconductor doping, i.e., controlled “electronic contamination”.…
Nature Communications
Abstract: Halide perovskites show great optoelectronic performance, but their favorable properties are paired with unusually strong anharmonicity. It was proposed that this combination derives from the ns2…
Journal of Physical Chemistry C
Abstract: Raman spectroscopy is an important characterization tool with diverse applications in many areas of research. We propose a machine learning (ML) method for predicting polarizabilities with the goal of…
