Grain boundary sliding and distortion on a nanosecond timescale induce trap states in CsPbBr<sub>3</sub>: <i>ab initio</i> investigation with machine learning force field-Reference-Cited by-同舟云学术

Grain boundary sliding and distortion on a nanosecond timescale induce trap states in CsPbBr₃: ab initio investigation with machine learning force field

Published:2023 Issue:1 Volume:15 Page:285-293
ISSN:2040-3364
Container-title:Nanoscale
language:en
Short-container-title:Nanoscale

Author:

Liu Dongyu¹,Wu Yifan²,Vasenko Andrey S.¹³^ORCID,Prezhdo Oleg V.²⁴^ORCID

Affiliation:

1. HSE University, 101000 Moscow, Russia

2. Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA

3. I.E. Tamm Department of Theoretical Physics, P.N. Lebedev Physical Institute, Russian Academy of Sciences, 119991 Moscow, Russia

4. Department of Physics & Astronomy, University of Southern California, Los Angeles, CA 90089, USA

Abstract

Nanosecond molecular dynamics demonstrate spontaneous sliding of CsPbBr3 grain boundary eliminates the shallow traps owing to Pb–Pb interactions, but subsequent structural distortions recreate the Pb–Pb coordination and generate even deeper traps.

Funder

National Research University Higher School of Economics

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science

Link

http://pubs.rsc.org/en/content/articlepdf/2023/NR/D2NR05918E

Reference85 articles.

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