Lattice Distortion and Low-Frequency Anharmonic Phonons Suppress Charge Recombination in Lead Halide Perovskites upon Pseudohalide Doping: Time-Domain Ab Initio Analysis

Lu, Teng-Fei; Chu, Weibin; Agrawal, Sraddha; Zhang, Zhihua; Prezhdo, Oleg V.

doi:10.1021/acs.jpclett.3c02850

Title: Lattice Distortion and Low-Frequency Anharmonic Phonons Suppress Charge Recombination in Lead Halide Perovskites upon Pseudohalide Doping: Time-Domain Ab Initio Analysis

Journal Article · 21 November 2023 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.3c02850 · OSTI ID:2217405

Lu, Teng-Fei ^[1];

^[2]; Agrawal, Sraddha ^[3]; Zhang, Zhihua ^[1];

^[3]

Dalian Jiaotong University, Liaoning (China)
Fudan University, Shanghai (China)
University of Southern California, Los Angeles, CA (United States)

Perovskite solar cells have witnessed a surge in interest as a promising technology for low-cost, high-efficiency photovoltaics with certified power conversion efficiencies beyond 25%. However, their commercial development is hindered by poor stability and nonradiative losses that restrict their approach to the theoretical efficiency limit. Using ab initio nonadiabatic molecular dynamics, we demonstrate that nonradiative charge recombination is suppressed when the iodide in formamidinium lead iodide (FAPbI₃) is partially replaced with pseudohalide anions (SCN^–, BF₄^–, and PF₆^–). The replacement breaks the symmetry of the system and creates local structural distortion and dynamic disorder, decreasing electron–hole overlap and nonadiabatic electron– vibrational coupling. The charge carrier lifetime is found to increase with increased structural distortion and is the longest for PF₆^–. This work is fundamentally relevant to the design of high-performance perovskite materials for optoelectronic applications.

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Research Organization:: Univ. of Southern California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE; Dalian Science and Technology Innovation Fund

Grant/Contract Number:: SC0014429; 2023RQ039

OSTI ID:: 2217405

Alternate ID(s):: OSTI ID: 2228258

Journal Information:: Journal of Physical Chemistry Letters, Vol. 14, Issue 47; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Anions
Carrier dynamics
Electrical conductivity
Perovskites
Recombination

Title: Lattice Distortion and Low-Frequency Anharmonic Phonons Suppress Charge Recombination in Lead Halide Perovskites upon Pseudohalide Doping: Time-Domain Ab Initio Analysis

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