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• W2565745908 abstract "Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, electronic structure, and ionic diffusivity of the partially substituted cubic MA0.5X0.5PbI3 (MA = CH3NH3+, X = NH4+ or (NH2)2CH+ or Cs+). Our calculation results indicate that a partial substitution of MA induces a lattice distortion, resulting in preventing MA or X from the diffusion between A sites in the perovskite. DFT calculations show that electronic structures of the investigated partially substituted perovskites were similar with that of MAPbI3, while their bandgaps slightly decrease compared to that of MAPbI3. Our results mean that partial substitution in halide perovskite is effective technique to suppress diffusion of intrinsic ions and tune the band gap." @default.
• W2565745908 created "2017-01-06" @default.
• W2565745908 creator A5026195965 @default.
• W2565745908 creator A5046719793 @default.
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• W2565745908 date "2017-03-01" @default.
• W2565745908 modified "2023-10-18" @default.
• W2565745908 title "Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics" @default.
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• W2565745908 doi "https://doi.org/10.1016/j.chemphys.2016.12.007" @default.
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