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@ARTICLE{Xu:890166,
      author       = {Xu, Zhengwei and Zhao, Yicheng and Zhang, Jiyun and Chen,
                      Keqiu and Brabec, Christoph J. and Feng, Yexin},
      title        = {{P}hase diagram and stability of mixed-cation lead iodide
                      perovskites: {A} theory and experiment combined study},
      journal      = {Physical review materials},
      volume       = {4},
      number       = {9},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2021-00755},
      pages        = {095401},
      year         = {2020},
      abstract     = {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.},
      cin          = {IEK-11},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-11-20140314},
      pnm          = {121 - Solar cells of the next generation (POF3-121) / 540 -
                      Advanced Engineering Materials (POF3-500)},
      pid          = {G:(DE-HGF)POF3-121 / G:(DE-HGF)POF3-540},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000571166200001},
      doi          = {10.1103/PhysRevMaterials.4.095401},
      url          = {https://juser.fz-juelich.de/record/890166},
}