Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies

doi:10.1021/acs.jpclett.9b00641

Title: Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies

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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]; Tang, Jianfeng ^[1];

^[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:: 2019-06-12

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.

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                    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.

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                    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.

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@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}

}

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DOI: 10.1021/acs.jpclett.9b00641

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