Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies
Abstract
This Perspective summarizes recent research into the excitedstate dynamics in lead halide perovskites that are of paramount importance for photovoltaic and photocatalytic applications. Nonadiabatic molecular dynamics combined with time-domain ab initio density functional theory allows one to mimic time-resolved spectroscopy experiments at the atomistic level of detail. The focus is placed on realistic aspects of perovskite materials, including point defects, surfaces, grain boundaries, mixed stoichiometries, dopants, and interfaces. The atomistic description of the quantum dynamics of electron and hole trapping and recombination, provided by the time-domain ab initio simulations, generates important insights into the mechanisms of charge and energy losses and guides the development of high-performance perovskite solar cell devices.
- Authors:
-
[1];
[2];
[3]
- College of Science, Hunan Agricultural University, Changsha 410128, People’s Republic of China
- College of Chemistry, Key Laboratory of Theoretical & Computational Photochemistry of Ministry of Education, Beijing Normal University, Beijing 100875, People’s Republic of China
- Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
- Publication Date:
- Research Org.:
- Univ. of Southern California, Los Angeles, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1529426
- Alternate Identifier(s):
- OSTI ID: 1531344
- Grant/Contract Number:
- SC0014429
- Resource Type:
- Published Article
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Name: Journal of Physical Chemistry Letters Journal Volume: 10 Journal Issue: 13; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY
Citation Formats
Li, Wei, Long, Run, Tang, Jianfeng, and Prezhdo, Oleg V. Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies. United States: N. p., 2019.
Web. doi:10.1021/acs.jpclett.9b00641.
Li, Wei, Long, Run, Tang, Jianfeng, & Prezhdo, Oleg V. Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies. United States. https://doi.org/10.1021/acs.jpclett.9b00641
Li, Wei, Long, Run, Tang, Jianfeng, and Prezhdo, Oleg V. Mon .
"Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies". United States. https://doi.org/10.1021/acs.jpclett.9b00641.
@article{osti_1529426,
title = {Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies},
author = {Li, Wei and Long, Run and Tang, Jianfeng and Prezhdo, Oleg V.},
abstractNote = {This Perspective summarizes recent research into the excitedstate dynamics in lead halide perovskites that are of paramount importance for photovoltaic and photocatalytic applications. Nonadiabatic molecular dynamics combined with time-domain ab initio density functional theory allows one to mimic time-resolved spectroscopy experiments at the atomistic level of detail. The focus is placed on realistic aspects of perovskite materials, including point defects, surfaces, grain boundaries, mixed stoichiometries, dopants, and interfaces. The atomistic description of the quantum dynamics of electron and hole trapping and recombination, provided by the time-domain ab initio simulations, generates important insights into the mechanisms of charge and energy losses and guides the development of high-performance perovskite solar cell devices.},
doi = {10.1021/acs.jpclett.9b00641},
journal = {Journal of Physical Chemistry Letters},
number = 13,
volume = 10,
place = {United States},
year = {Mon Jun 17 00:00:00 EDT 2019},
month = {Mon Jun 17 00:00:00 EDT 2019}
}
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https://doi.org/10.1021/acs.jpclett.9b00641
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