5 papers · 1 filter
Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force Fields
Xia Liang, Johan Klarbring, Aron Walsh
Lead halide perovskites (APbX) offer tunable optoelectronic properties but feature an intricate phase-stability landscape. Here we employ on-the-fly data collection and an equi…
Point defect formation at finite temperatures with machine learning force fields
Irea Mosquera-Lois, Johan Klarbring, Aron Walsh
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change…
Picosecond lifetimes of hydrogen bonds in the halide perovskite CHNHPbBr
Alejandro Garrote-Márquez, Lucas Lodeiro, Norge Cruz Hernández +3
The structures and properties of organic-inorganic perovskites are influenced by the hydrogen bonding between the organic cations and the inorganic octahedral networks. This study…
Dynamic Nanodomains Dictate Macroscopic Properties in Lead Halide Perovskites
Milos Dubajic, James R. Neilson, Johan Klarbring +26
Empirical A-site cation substitution has advanced the stability and efficiency of hybrid organic-inorganic lead halide perovskites solar cells and the functionality of X-ray detect…
Anisotropic electron-phonon interactions in 2D lead-halide perovskites
Jaco J. Geuchies, Johan Klarbring, Lucia Di Virgillio +8
Two-dimensional hybrid organic-inorganic metal halide perovskites offer enhanced stability for perovskite-based applications. Their crystal structure's soft and ionic nature gives…