3 papers
cond-mat.mtrl-sci2025
Ultrafast light-induced formation of a metastable hidden state in bismuth vanadate
Viktoria F. Kunzelmann, Verena Streibel, Philip Schwinghammer +24
Bismuth vanadate (BiVO) is a key photocatalyst for solar fuel applications, yet fundamental questions remain regarding the nature of photogenerated polaronic states and the lat…
cond-mat.mtrl-sci2025
Physics-informed Hamiltonian learning for large-scale optoelectronic property prediction
Martin Schwade, Shaoming Zhang, Frederik Vonhoff +2
Predicting optoelectronic properties of large-scale atomistic systems under realistic conditions is crucial for rational materials design, yet computationally prohibitive with firs…
cond-mat.mtrl-sci2025
Machine-Learning Force Fields Reveal Shallow Electronic States on Dynamic Halide Perovskite Surfaces
Frederico P. Delgado, Frederico Simões, Leeor Kronik +2
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generat…