699 citations · 4.9k across the 64 of their papers we have counts for
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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…
Prediction of electronic couplings for molecular charge transfer using optimally-tuned range-separated hybrid functionals
Debashree Manna, Jochen Blumberger, Jan M. L. Martin +1
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from t…
Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory
Tim Gould, Leeor Kronik, Stefano Pittalis
By studying the lowest excitations of an exactly solvable one-dimensional molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers.…
The Effect of Ionic Composition on Acoustic Phonon Speeds in Hybrid Perovskites from Brillouin Spectroscopy and Density Functional Theory
Irina V. Kabakova, Ido Azuri, Zhuoying Chen +6
Hybrid organic-inorganic perovskites (HOIPs) have recently emerged as highly promising solution-processable materials for photovoltaic (PV) and other optoelectronic devices. HOIPs…