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| Hauptseite > Publikationsdatenbank > Phase diagram and stability of mixed-cation lead iodide perovskites: A theory and experiment combined study > print |
| Hauptseite > Publikationsdatenbank > Phase diagram and stability of mixed-cation lead iodide perovskites: A theory and experiment combined study > print |
| 001 | 890166 | ||
| 005 | 20240712113018.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevMaterials.4.095401 |2 doi |
| 024 | 7 | _ | |a 2475-9953 |2 ISSN |
| 024 | 7 | _ | |a 2476-0455 |2 ISSN |
| 024 | 7 | _ | |a 2128/27421 |2 Handle |
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| 037 | _ | _ | |a FZJ-2021-00755 |
| 082 | _ | _ | |a 530 |
| 100 | 1 | _ | |a Xu, Zhengwei |0 P:(DE-HGF)0 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Phase diagram and stability of mixed-cation lead iodide perovskites: A theory and experiment combined study |
| 260 | _ | _ | |a College Park, MD |c 2020 |b APS |
| 336 | 7 | _ | |a article |2 DRIVER |
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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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| 773 | _ | _ | |a 10.1103/PhysRevMaterials.4.095401 |g Vol. 4, no. 9, p. 095401 |0 PERI:(DE-600)2898355-5 |n 9 |p 095401 |t Physical review materials |v 4 |y 2020 |x 2475-9953 |
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