Abstract Inorganic halide perovskites especially CsPbI3 have attracted great attention in optoelectronics and photovoltaic fields due to their good thermal stability and comparable efficiency with organometallic perovskites. CsPbI3 has two main phases, active black phase at high temperature and inactive yellow phase at low temperature. To obtain the perovskite phase, thin films should be heated above 320 °C, this high temperature can damage the flexible substrates. Recently, it has been suggested that partial or total substitution of iodide by bromide such as CsPbI3−xBrx, could stabilize the preferred perovskite black phase at lower temperature. Hence, it was very necessary to investigate the electronic and optical characteristics of these materials. The structural, electronic, some carrier transport and optical properties of all-inorganic cesium lead mixed halide perovskite with a low symmetry orthorhombic structure were methodically investigated using density functional theory.

中文翻译：

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对具有低对称黑相的无机混合卤化物钙钛矿γ-CsPb(I1-xBrx)3 的光电结构的见解

摘要 无机卤化物钙钛矿，特别是 CsPbI3，由于其良好的热稳定性和与有机金属钙钛矿相当的效率，在光电子学和光伏领域引起了极大的关注。CsPbI3 有两个主要相，高温下的活性黑色相和低温下的非活性黄色相。为了获得钙钛矿相，薄膜应加热到 320 °C 以上，这种高温会损坏柔性基板。最近，有人建议用溴化物如 CsPbI3-xBrx 部分或全部取代碘化物，可以在较低温度下稳定首选的钙钛矿黑色相。因此，非常有必要研究这些材料的电子和光学特性。结构、电子、