Technical University of Munich
Professur für Theorie funktionaler Energiematerialien (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…
Nature Nanotechnology
Abstract: Grain boundaries in lithium lanthanum zirconate solid-state electrolytes feature elevated electronic conduction and act as preferential sites for the nucleation of electrically isolated lithium metal…
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…
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…
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…
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 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.…
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”.…
| Title | Dates | Duration | Type | Lecturer (assistant) |
|---|---|---|---|---|
| Computational Materials Physics |
|
4 | VO | |
| Exercise to Computational Materials Physics |
|
2 | UE | |
| Open Tutorial to Computational Materials Physics |
|
2 | UE | |
| Seminar of the Atomistic Modeling Center |
|
2 | SE |