Schottky Defects Suppress Nonradiative Recombination in CH3NH3PbI3 through Charge Localization
Publication type: Journal Article
Publication date: 2024-12-23
scimago Q1
wos Q1
SJR: 1.394
CiteScore: 8.7
Impact factor: 4.6
ISSN: 19487185
PubMed ID:
39714949
Abstract
Hybrid lead halide perovskites are promising materials for photovoltaic applications due to their exceptional optoelectronic properties. Here, we investigate the impact of Schottky defects─specifically PbI2(VPbI2) and CH3NH3I (VMAI) vacancies─on nonradiative recombination in CH3NH3PbI3 using time-dependent density functional theory and nonadiabatic (NA) molecular dynamics. Our results reveal that Schottky defects do not alter the fundamental bandgap or introduce trap states but instead distort the surrounding lattice, localizing the hole distribution. This reduces the spatial overlap of electron and hole wave functions, weakening NA coupling and increasing intensitieis of high-intensity phonon modes that accelerate dephasing. Consequently, nonradiative recombination lifetimes extend to 2.1 and 2.6 ns for VPbI2 and VMAI, respectively─over double that of pristine CH3NH3PbI3. This work demonstrates the potential of Schottky defects to enhance perovskite solar cell performance by suppressing nonradiative recombination.
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7
Total citations:
7
Citations from 2024:
6
(85.71%)
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Qiao L. et al. Schottky Defects Suppress Nonradiative Recombination in CH3NH3PbI3 through Charge Localization // Journal of Physical Chemistry Letters. 2024. Vol. 16. No. 1. pp. 215-221.
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Qiao L., Vasenko A. S., Chulkov E. V., Chulkov E., Long R. Schottky Defects Suppress Nonradiative Recombination in CH3NH3PbI3 through Charge Localization // Journal of Physical Chemistry Letters. 2024. Vol. 16. No. 1. pp. 215-221.
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TY - JOUR
DO - 10.1021/acs.jpclett.4c03313
UR - https://pubs.acs.org/doi/10.1021/acs.jpclett.4c03313
TI - Schottky Defects Suppress Nonradiative Recombination in CH3NH3PbI3 through Charge Localization
T2 - Journal of Physical Chemistry Letters
AU - Qiao, Lu
AU - Vasenko, Andrey S
AU - Chulkov, Evgueni V
AU - Chulkov, E.V.
AU - Long, Run
PY - 2024
DA - 2024/12/23
PB - American Chemical Society (ACS)
SP - 215-221
IS - 1
VL - 16
PMID - 39714949
SN - 1948-7185
ER -
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BibTex (up to 50 authors)
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@article{2024_Qiao,
author = {Lu Qiao and Andrey S Vasenko and Evgueni V Chulkov and E.V. Chulkov and Run Long},
title = {Schottky Defects Suppress Nonradiative Recombination in CH3NH3PbI3 through Charge Localization},
journal = {Journal of Physical Chemistry Letters},
year = {2024},
volume = {16},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://pubs.acs.org/doi/10.1021/acs.jpclett.4c03313},
number = {1},
pages = {215--221},
doi = {10.1021/acs.jpclett.4c03313}
}
Cite this
MLA
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Qiao, Lu, et al. “Schottky Defects Suppress Nonradiative Recombination in CH3NH3PbI3 through Charge Localization.” Journal of Physical Chemistry Letters, vol. 16, no. 1, Dec. 2024, pp. 215-221. https://pubs.acs.org/doi/10.1021/acs.jpclett.4c03313.