Technical University of Munich
Associate Professorship of Theory of Functional Energy Materials (Prof. Egger)
James-Franck-Str. 1
85748 Garching b. München
We explore the atomistic foundations of functional materials that power next-generation energy technologies, from high-performance solar cells to advanced battery systems. A central aim of our research is to accelerate the discovery of new materials capable of converting sunlight into electricity and storing energy with far greater efficiency. To achieve this, we develop new theoretical and computational approaches, ranging from electronic-structure calculations and molecular-dynamics simulations to emerging machine-learning models. These tools allow us to predict and understand the properties of molecules, solid-state systems, and complex nanostructured interfaces, opening pathways to materials innovations that were previously out of reach.
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…
| Title | Dates | Duration | Type | Lecturer (assistant) |
|---|---|---|---|---|
| Computational Materials Physics |
|
4 | VO | |
| Current Topics in Theory of Functional Energy Materials |
|
2 | SE | |
| Exercise to Computational Materials Physics |
|
2 | UE | |
| FOPRA Experiment 112: Computational Tight-Binding Modeling of Energy Materials (KM, AEP) |
|
1 | PR | |
| Graduation Ceremony Physics |
|
0.1 | KO | |
| Open Tutorial to Computational Materials Physics |
|
2 | UE | |
| Seminar of the Atomistic Modeling Center |
|
2 | SE |