Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysis
Abstract
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 subsystemmore »
- Authors:
-
[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
- 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:
- 1802657
- Alternate Identifier(s):
- OSTI ID: 1598729
- Grant/Contract Number:
- SC0014429
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 152; Journal Issue: 6; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Zhang, Zhaosheng, Qiao, Lu, Mora-Perez, Carlos, Long, Run, and Prezhdo, Oleg V. Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysis. United States: N. p., 2020.
Web. doi:10.1063/1.5131342.
Zhang, Zhaosheng, Qiao, Lu, Mora-Perez, Carlos, Long, Run, & Prezhdo, Oleg V. Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysis. United States. https://doi.org/10.1063/1.5131342
Zhang, Zhaosheng, Qiao, Lu, Mora-Perez, Carlos, Long, Run, and Prezhdo, Oleg V. Mon .
"Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysis". United States. https://doi.org/10.1063/1.5131342. https://www.osti.gov/servlets/purl/1802657.
@article{osti_1802657,
title = {Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysis},
author = {Zhang, Zhaosheng and Qiao, Lu and Mora-Perez, Carlos and Long, Run and Prezhdo, Oleg V.},
abstractNote = {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.},
doi = {10.1063/1.5131342},
journal = {Journal of Chemical Physics},
number = 6,
volume = 152,
place = {United States},
year = {Mon Feb 10 00:00:00 EST 2020},
month = {Mon Feb 10 00:00:00 EST 2020}
}
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