Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics

Wu, Yifan; Chu, Weibin; Wang, Bipeng; Prezhdo, Oleg V.

doi:10.1021/jacs.4c18223

Title: Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics

Journal Article · 28 January 2025 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.4c18223 · OSTI ID:2507481

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University of Southern California, Los Angeles, CA (United States)
University of Southern California, Los Angeles, CA (United States); Fudan University, Shanghai (China); Shanghai Qi Zhi Institute (China)

The polycrystalline nature of perovskites, stemming from their facile solution-based fabrication, leads to a high density of grain boundaries (GBs) and point defects. However, the impact of GBs on perovskite performance remains uncertain, with contradictory statements found in the literature. We developed a machine learning force field, sampled GB structures on a nanosecond time scale, and performed nonadiabatic (NA) molecular dynamics simulations of charge carrier trapping and recombination in stoichiometric and doped GBs. The simulations reveal long, microsecond carrier lifetimes, approaching experimental data, stemming from charge separation at the GBs and small NA coupling, 0.01–0.1 meV. Stoichiometric GBs exhibit transient trap states, which, however, are not particularly detrimental to the carrier lifetime. Halide dopants form interstitial defects in the bulk, but have a stabilizing influence on the GB structure by passivating undersaturated Pb atoms and reducing the transient trap state formation. On the contrary, excess Pb destabilizes GBs, allowing formation of persistent midgap states that trap charges. Still, the charge carrier lifetime reduces relatively little, because the midgap states decouple from the bands, and charges are more likely to escape back into bands upon a GB structural fluctuation. The atomistic study into the structural dynamics of perovskite GBs and its influence on charge carrier trapping and recombination provides valuable insights into the complex properties of perovskites and the intricate role of GBs in the material performance.

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Research Organization:: University 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:: 2507481

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 6 Vol. 147; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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

Title: Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics

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