Technische Universität München
Professur für Theory of Functional Energy Materials (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…
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…
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…
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…
Advanced Energy Materials
Abstract: Ternary nitrides are rapidly emerging as promising compounds for optoelectronic and energy conversion applications, yet comparatively little of this vast composition space has been explored.…
Journal of Chemical Physics
Abstract: Finite-temperature calculations are relevant for rationalizing material properties, yet they are computationally expensive because large system sizes or long simulation times are typically required.…
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…
Advanced Energy Materials
Abstract: Ternary nitride semiconductors are rapidly emerging as a promising class of materials for energy conversion applications, offering an appealing combination of strong light absorption in the visible…
| Titel | Termine | Dauer | Art | Vortragende/r (Mitwirkende/r) |
|---|---|---|---|---|
| Absolventinnen- und Absolventenfeier Physik |
|
0.1 | KO | |
| Aktuelle Themen in der Theorie funktionaler Energiematerialien |
|
2 | SE | |
| Computergestützte Materialphysik |
|
4 | VO | |
| FOPRA-Versuch 112: Computergestützte Tight-Binding-Modellierung von Energiematerialien (KM, AEP) |
|
1 | PR | |
| Offenes Tutorium zu Computergestützte Materialphysik |
|
2 | UE | |
| Seminar des Atomistic Modeling Center |
|
2 | SE | |
| Übung zu Computergestützte Materialphysik |
|
2 | UE |