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• W2912407903 abstract "Understanding the stability, carrier transport, and relaxation of Sn-based hybrid perovskite CH3NH3SnI3 is of high interest to develop lead-free perovskite solar cells. In this study, we perform first-principles and nonadiabatic ab initio molecular dynamics simulations to address the electronic and optical properties as well as hot-carrier relaxation dynamics of pristine CH3NH3SnI3 and its monohydrated phase CH3NH3SnI3·H2O. Our results show that the water molecules interact strongly with the organic part [CH3NH3]+ of the material by forming hydrogen bonding. They also interact with the inorganic lattice (mostly with iodide ions). Our study also indicates a profound effect of water molecules on the optical properties of the perovskite materials. For example, the water molecules reduce the absorption of the system mostly in the visible range of the solar spectrum. The presence of water molecules also leads to faster hot-carrier cooling and enhanced polarization of the material." @default.
• W2912407903 created "2019-02-21" @default.
• W2912407903 creator A5008739085 @default.
• W2912407903 creator A5065584405 @default.
• W2912407903 creator A5084181860 @default.
• W2912407903 date "2019-01-29" @default.
• W2912407903 modified "2023-10-16" @default.
• W2912407903 title "Effect of Water on the Structural, Optical, and Hot-Carrier Cooling Properties of the Perovskite Material MASnI₃" @default.
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• W2912407903 doi "https://doi.org/10.1021/acs.jpcc.8b11651" @default.
• W2912407903 hasPublicationYear "2019" @default.
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