Cubic or Orthorhombic? Revealing the Crystal Structure of Metastable Black-Phase CsPbI3 by Theory and Experiment,ACS Energy Letters

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Cubic or Orthorhombic? Revealing the Crystal Structure of Metastable Black-Phase CsPbI3 by Theory and Experiment
ACS Energy Letters ( IF 19.3 ) Pub Date : 2018-06-22 00:00:00 , DOI: 10.1021/acsenergylett.8b00672
Rebecca J. Sutton ₁ , Marina R. Filip ₂ , Amir A. Haghighirad ₃ , Nobuya Sakai ₁ , Bernard Wenger ₁ , Feliciano Giustino _{2,

4} , Henry J. Snaith ₁

Affiliation

Room-temperature films of black-phase cesium lead iodide (CsPbI₃) are widely thought to be trapped in a cubic perovskite polymorph. Here, we challenge this assumption. We present structural refinement of room-temperature black-phase CsPbI₃ in an orthorhombic polymorph. We demonstrate that this polymorph is adopted by both powders and thin films of black-phase CsPbI₃, fabricated either by high- or low-temperature processes. We perform electronic band structure calculations for the orthorhombic polymorph and find agreement with experimental data and close similarities with orthorhombic methylammonium lead iodide. We investigate the structural transitions and thermodynamic stability of the various polymorphs of CsPbI₃ and show that the orthorhombic polymorph is the most stable among its other perovskite polymorphs, but it remains less stable than the yellow nonperovskite polymorph.

中文翻译：

立方还是斜方？通过理论和实验揭示亚稳态黑相CsPbI ₃的晶体结构

人们普遍认为，黑相碘化铯铯（CsPbI ₃）的室温薄膜被困在立方钙钛矿多晶型物中。在这里，我们挑战这个假设。我们提出了正交晶型的室温黑相CsPbI _3的结构改进。我们证明，通过高温或低温工艺制造的黑相CsPbI _3的粉末和薄膜均采用了这种多晶型物。我们对正交晶型的多晶型进行电子能带结构计算，并发现与实验数据吻合，并且与正交晶型甲基铵碘化铅具有相似性。我们研究了CsPbI ₃各种多晶型物的结构转变和热力学稳定性。并表明，正交晶型的多晶型物在其他钙钛矿型中是最稳定的，但其稳定性却不如黄色的非钙钛矿型。

更新日期：2018-06-22

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