2 papers
cond-mat.mtrl-sci2020
The pursuit of stability in halide perovskites: the monovalent cation and the key for surface and bulk self-repair
D R Ceratti, A V Cohen, R Tenne +12
We find significant differences between degradation and healing at the surface or in the bulk for each of the different APbBr3 single crystals (A=CH3NH3+, methylammonium (MA); HC(N…
cond-mat.mtrl-sci2018
Breakdown of the static picture of defect energetics in halide perovskites: the case of the Br vacancy in CsPbBr3
Ayala V. Cohen, David A. Egger, Andrew M. Rappe +1
We consider the Br vacancy in CsPbBr3 as a prototype for the impact of structural dynamics on defect energetics in halide perovskites (HaPs). Using first-principles molecular dynam…