Preferential CH3NH3+ Alignment and Octahedral Tilting Affect Charge Localization in Cubic Phase CH3NH3PbI3
作者： Byungkyun Kang , Koushik Biswas
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摘要: Hybrid organic–inorganic perovskites (CH₃NH₃PbI₃) have gained prominence in recent years due to their fascinating electronic properties and potential for commercial application in photovoltaics and optoelectronics. One of their intriguing features is in the structure itself and the role played by the organic cation CH₃NH₃⁺(MA⁺). In this study, we implement first-principles-based methods to take a static look at this dynamic system, which may shed some light on the preferential orientation of MA⁺ and its impact. We find there is a lattice …
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