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Title: 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:
ORCiD logo [1]; ORCiD logo [2];  [1]; ORCiD logo [3]
  1. Hunan Agricultural Univ., Changsha (China). College of Science
  2. Beijing Normal Univ., Beijing (China)
  3. Univ. of Southern California, Los Angeles, CA (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) (SC-22)
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 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. doi:10.1021/acs.jpclett.9b00641.
Li, Wei, Long, Run, Tang, Jianfeng, and Prezhdo, Oleg V. Wed . "Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies". United States. doi: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 = {2019},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1021/acs.jpclett.9b00641

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