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Anharmonicity Extends Carrier Lifetimes in Lead Halide Perovskites at Elevated Temperatures.

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成果类型:
期刊论文
作者:
Li, Wei;Vasenko, Andrey S.;Tang, Jianfeng*;Prezhdo, Oleg V.*
通讯作者:
Tang, Jianfeng;Prezhdo, Oleg V.
作者机构:
[Tang, Jianfeng; Li, Wei] Hunan Agr Univ, Coll Sci, Changsha 410128, Hunan, Peoples R China.
[Vasenko, Andrey S.] Natl Res Univ Higher Sch Econ, Moscow 101000, Russia.
[Prezhdo, Oleg V.] Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA.
通讯机构:
[Tang, Jianfeng] H
[Prezhdo, Oleg V.] U
Hunan Agr Univ, Coll Sci, Changsha 410128, Hunan, Peoples R China.
Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA.
语种:
英文
关键词:
Carrier lifetime;Density functional theory;Energy harvesting;Lead compounds;Molecular dynamics;organic-inorganic materials;Photocatalytic activity;Solar energy;Temperature distribution;Electron-hole recombination;Electronic subsystems;Equilibrium geometries;Hybrid organic-inorganic;In-depth understanding;Nonadiabatic molecular dynamics;Optoelectronic applications;Temperature dependence;Perovskite
期刊:
Journal of Physical Chemistry Letters
ISSN:
1948-7185
年:
2019
卷:
10
期:
20
页码:
6219-6226
基金类别:
Fruitful discussions with David Beljonne and Claudio Quardi are gratefully appreciated. W.L. acknowledges startup funding from Hunan Agricultural University (Grant Nos. 540741800499 and 18QN02) and National Natural Science Foundation of China (Grant No. 21903023). O.V.P. acknowledges funding from the U.S. Department of Energy (Grant No. DE-SC0014429).
机构署名:
本校为第一且通讯机构
院系归属:
理学院
摘要:
Lead halide perovskites constitute a very promising class of materials for a broad range of solar and optoelectronic applications. Perovskites exhibit many unusual properties, and recent experiments demonstrate an unusual temperature dependence of charge carrier lifetimes. Focusing on the all-inorganic CsPbBr3, and using a combination of ab initio nonadiabatic molecular dynamics and time-domain density functional theory, we demonstrate that the unconventional behavior arises because of a highly anharmonic nature of atomic motions in perovskites...

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