Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3

Yue-Yu Zhang; Shiyou Chen; Peng Xu; Hongjun Xiang; Xin-Gao Gong; Aron Walsh; Su-Huai Wei

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Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3

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The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency exceeding 20％.Unfortunately,chemical stability is one major challenge in the development of CH3NHaPbI3 solar cells.It was commonly assumed that moisture or oxygen in the environment causes the poor stability of hybrid halide perovskites,however,here we show from the first-principles calculations that the room-temperature tetragonal phase of CH3NH3PbI3 is thermodynamically unstable with respect to the phase separation into CH3NH3I + PbI2,i.e.,the disproportionation is exothermic,independent of the humidity or oxygen in the atmosphere.When the structure is distorted to the low-temperature orthorhombic phase,the energetic cost of separation increases,but remains small.Contributions from vibrational and configurational entropy at room temperature have been considered,but the instability of CH3NH3PbI3 is unchanged.When I is replaced by Br or Cl,Pb by Sn,or the organic cation CH3NH3 by inorganic Cs,the perovskites become more stable and do not phase-separate spontaneously.Our study highlights that the poor chemical stability is intrinsic to CH3NH3PbI3 and suggests that element-substitution may solve the chemical stability problem in hybrid halide perovskite solar cells.

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《中国物理快报：英文版》 |2018年第3期|52-57|共6页
作者
Yue-Yu Zhang; Shiyou Chen; Peng Xu; Hongjun Xiang; Xin-Gao Gong; Aron Walsh; Su-Huai Wei;
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Key Laboratory for Computational Physical Sciences(MOE), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433;

Key Laboratory of Polar Materials and Devices(MOE), East China Normal University, Shanghai 200241;

Key Laboratory for Computational Physical Sciences(MOE), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433;

Key Laboratory for Computational Physical Sciences(MOE), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433;

Key Laboratory for Computational Physical Sciences(MOE), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433;

Center for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Bath BA2 7AY, UK;

Beijing Computational Science Research Center, Beijing 100094;

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Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3

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