Charge Localization Induced by Reorientation of FA Cations Greatly Suppresses Nonradiative Electron-Hole Recombination in FAPbI3 Perovskites:a Time-Domain Ab Initio Study

作     者：Jin-lu He Yong-hao Zhu Run Long 贺进禄;朱永皓;龙闰

作者机构：College of ChemistryKey Laboratory of Theoretical&Computational Photochemistry of Ministry of EducationBeijing Normal UniversityBeijing 100875China 

基　　金：supported by the National Natural Science Foundation of China(No.21573022 and No.51861135101) the Recruitment Program of Global Youth Experts of China the Beijing Normal University Startup 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2020年第33卷第5期

页      码：642-648,I0079页

摘      要：Recent experiments report the rotation of FA(FA=HC[NH2]2+)cations significantly influence the excited-state lifetime of ***,the underlying mechanism remains *** ab initio nonadiabatic(NA)molecular dynamics combined with time-domain density functional simulations,we have demonstrated that reorientation of partial FA cations significantly inhibits nonradiative electron-hole recombination with respect to the pristine FAPbI3 due to the decreased NA coupling by localizing electron and hole in different positions and the suppressed atomic *** nuclear motions simultaneously increase the decoherence time,which is overcome by the reduced NA coupling,extending electron-hole recombination time scales to several nanoseconds and being about 3.9 times longer than that in pristine FAPbI3,which occurs within sub-nanosecond and agrees with *** study established the mechanism for the experimentally reported prolonged excited-state lifetime,providing a rational strategy for design of high performance of perovskite solar cells and optoelectronic devices.

主 题 词：Hybrid organic-inorganic perovskite Localized charge Non-radiative electronhole recombination Nonadiabatic molecular dynamics Time-dependent density functional theory 

学科分类：07[理学] 070205[070205] 08[工学] 080501[080501] 080502[080502] 0805[工学-能源动力学] 0702[理学-物理学类] 

核心收录：

D　O　I：10.1063/1674-0068/cjcp2006109

馆 藏 号：203987135...