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

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 dev...

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Bibliographic Details
Main Author:	Yifan Wu (1702936) (author)
Other Authors:	Weibin Chu (3192948) (author), Bipeng Wang (7438559) (author), Oleg V. Prezhdo (1235424) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Medicine Cancer Infectious Diseases Space Science Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified simulations reveal long persistent midgap states nanosecond time scale midgap states decouple contradictory statements found approaching experimental data sampled gb structures microsecond carrier lifetimes molecular dynamics simulations gb structural fluctuation charge carrier trapping small na coupling 01 – 0 perovskite grain boundaries structural dynamics grain boundaries gb structure carrier lifetime charge separation perovskite gbs polycrystalline nature point defects performed nonadiabatic particularly detrimental material performance machine learning intricate role high density facile solution escape back complex properties based fabrication atomistic study atomistic origin allowing formation 1 mev
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Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics

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