Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysis

Zhang, Zhaosheng; Qiao, Lu; Mora-Perez, Carlos; Long, Run; Prezhdo, Oleg V.

doi:10.1063/1.5131342

Title: Pb dimerization greatly accelerates charge losses in MAPbI₃: Time-domain ab initio analysis

Journal Article · Mon Feb 10 00:00:00 EST 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5131342· OSTI ID:1802657

Zhang, Zhaosheng ^[1]; Qiao, Lu ^[1]; Mora-Perez, Carlos ^[2];

^[1];

^[2]

Beijing Normal Univ. (China). College of Chemistry. Key Lab. of Theoretical & Computational Photochemistry of Ministry of Education
Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry

Metal halide perovskites constitute a new type of semiconducting materials with long charge carrier lifetimes and efficient light-harvesting. The performance of perovskite solar cells and related devices is limited by nonradiative charge and energy losses, facilitated by defects. Combining nonadiabatic molecular dynamics and time-domain density functional theory, we demonstrate that charge losses depend strongly on the defect chemical state. By considering an extra Pb atom in CH₃NH₃PbI₃, which is a common defect in lead halide perovskites, we investigate its influence on charge trapping and recombination. In a chemically inert form as a Pb interstitial, the extra Pb atom has only a mild influence on charge recombination. However, if the extra Pb atom binds to a native Pb atom to form a dimer, the charge trapping and recombination are greatly accelerated because the Pb-dimer creates a localized midgap trap state that couples strongly to the perovskite valence band edge. Holes disappear from the valence band two orders of magnitude faster than in the pristine perovskite and recombine with conduction band electrons one order of magnitude faster. The simulations identify the phonon modes involved in the nonradiative charge trapping and recombination and highlight the importance of rapid decoherence within the electronic subsystem for long carrier lifetimes. The detailed atomistic analysis of the charge trapping and recombination mechanisms enriches the understanding of defect properties and provides theoretical guidance for improving perovskite performance.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0014429

OSTI ID:: 1802657

Alternate ID(s):: OSTI ID: 1598729

Journal Information:: Journal of Chemical Physics, Vol. 152, Issue 6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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Title: Pb dimerization greatly accelerates charge losses in MAPbI₃: Time-domain ab initio analysis