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• W2964007957 abstract "Using nonadiabatic (NA) molecular dynamics simulations, we demonstrate pressure-dependent electron–hole recombination in all-inorganic CsPbBr3 perovskite. In particular, electron–hole recombination under 1 atm takes place in several hundred picoseconds, agreeing well with experiments. An increase of pressure causes PbBr6 octahedron distortion, including contraction of both Pb–Br–Pb angles and Pb–Br bond lengths, leading to a decrease in decoherence time and NA coupling and thus slowing electron–hole recombination. When the pressure reaches a critical pressure of 1.20 GPa, a phase transition occurs in which the charge carrier lifetime is longest and extends to several nanoseconds. When the pressure is increased over the threshold, the shrinkage of Pb–Br bond length is inhibited and the contraction of Pb–Br–Pb angles primarily induced the PbBr6 octahedron distortion. Such a situation gives rise to a mild NA coupling and decoherence time, restoring the recombination time to over half of a nanosecond. Our study uncovers the mechanisms for the pressure-suppressed charge recombination and provides an advanced route toward further development of photovoltaic performance of perovskite materials." @default.
• W2964007957 created "2019-07-30" @default.
• W2964007957 creator A5008829628 @default.
• W2964007957 creator A5015872973 @default.
• W2964007957 date "2019-07-18" @default.
• W2964007957 modified "2023-10-10" @default.
• W2964007957 title "Unravelling the Effects of Pressure-Induced Suppressed Electron–Hole Recombination in CsPbBr₃ Perovskite: Time-Domain ab Initio Analysis" @default.
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• W2964007957 doi "https://doi.org/10.1021/acs.jpclett.9b01678" @default.
• W2964007957 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31317740" @default.
• W2964007957 hasPublicationYear "2019" @default.
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