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001     890166
005     20240712113018.0
024 7 _ |a 10.1103/PhysRevMaterials.4.095401
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100 1 _ |a Xu, Zhengwei
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245 _ _ |a Phase diagram and stability of mixed-cation lead iodide perovskites: A theory and experiment combined study
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520 _ _ |a Alloying structurally similar perovskites to form mixed-cation lead iodide perovskites, e.g., CsxFA(1−x)PbI3, MAxFA(1−x)PbI3, and CsxMAyFA(1−x−y)PbI3, could improve the performance of perovskite-based solar cells and light-emitting diodes. However, a phase diagram of them and a clear understanding of the underlying atomic-scale mechanism are still lacking. Using ab initio calculations combined with high-throughput experimentation, we demonstrate the phase diagram of mixed-cation lead iodide perovskites. Only a small proportion of monovalent cations (Cs+/Rb+/MA+) could be incorporated into the FAPbI3/MAPbI3 matrix; otherwise it will be separated into δ-CsPbI3, δ-RbPbI3, MAI, etc. The smaller the radius of doping cations, the harder it is to incorporate them into a perovskite lattice and the easier it is to stabilize the perovskite phase. In FAPbI3-based multication perovskites, moreover, over 10 mol % alloying is needed to convert δ phase to α phase at room temperature. The combined upper and lower limits for doping concentration restrict the appropriate alloying ratio to a narrow window. We further plot the relative energy diagram for triple-cation perovskite CsxMAyFA(1−x−y)PbI3, which reveals the ideal doping ratio for uniform stable alloying. This theory-experiment-combined study provides a clear microscopic picture of phase stability and segregation for mixed-cation perovskite solids.
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700 1 _ |a Zhao, Yicheng
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700 1 _ |a Chen, Keqiu
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773 _ _ |a 10.1103/PhysRevMaterials.4.095401
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