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• W2925331326 startingPage "1617" @default.
• W2925331326 abstract "The influence of grain boundaries (GBs) on charge carrier lifetimes in methylammonium lead triiodide perovskite (MAPbI3) remains unclear. Some experiments suggest that GBs promote rapid nonradiative decay and deteriorate device performance, while other measurements indicate that charge recombination happens primarily in non-GB regions and that GBs facilitate charge separation and collection. By combining time-domain density functional theory and nonadiabatic (NA) molecular dynamics, we demonstrate that charge separation and localization happening at MAPbI3 GBs due to symmetry breaking suppresses charge recombination. Even though GBs lower the MAPbI3 bandgap and charge localization enhances interactions with phonons, electron–hole separation decreases the NA coupling, and the excited state lifetime remains virtually unchanged compared to the pristine perovskite. Our study rationalizes how GBs can have a positive influence on perovskite optoelectronic properties and advances fundamental understanding of charge carrier dynamics in these fascinating materials." @default.
• W2925331326 created "2019-04-01" @default.
• W2925331326 creator A5008829628 @default.
• W2925331326 creator A5015872973 @default.
• W2925331326 creator A5061633372 @default.
• W2925331326 creator A5087674282 @default.
• W2925331326 date "2019-03-20" @default.
• W2925331326 modified "2023-10-15" @default.
• W2925331326 title "Symmetry Breaking at MAPbI₃ Perovskite Grain Boundaries Suppresses Charge Recombination: Time-Domain ab Initio Analysis" @default.
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• W2925331326 doi "https://doi.org/10.1021/acs.jpclett.9b00763" @default.
• W2925331326 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30892907" @default.
• W2925331326 hasPublicationYear "2019" @default.
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