Insight into the Structural, Optical and Mechanical Properties of RbSnX3 (X = Cl, Br, I) under High Pressure
Insight into the Structural, Optical and Mechanical Properties of RbSnX3 (X = Cl, Br, I) under High Pressure
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DOI：
10.1021/acs.jpcc.3c02729
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发表时间：
2023-06
期刊：
影响因子：
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通讯作者：
Siyuan Zhou;X. Kuang;F. Kuang;Jiasi Qiu;Miao Yu;Jichao Chen;Jiancheng Ma;Yang Li;Fengzhang Tang;A. Mao
中科院分区：
文献类型：
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作者：
Siyuan Zhou;X. Kuang;F. Kuang;Jiasi Qiu;Miao Yu;Jichao Chen;Jiancheng Ma;Yang Li;Fengzhang Tang;A. Mao
We investigate the structural phase transition and optical properties of RbSnX3(X = Cl, Br, I) at pressures of 0 and 160 GPa by means of the first-principles theory. Our calculated results indicate that two reconstructive phase transitions ofP21/c(I) → ppPv-Pnma(IV) →P21/c(II) for RbSnCl3, ppPv-Pnma→I4mm→P21/c(III) for RbSnBr3, and ppPv-Pnma→Pmn21→ ppPv-Pnma(IV) for RbSnI3are predicted. New ppPv-Pnma(IV) differed from other ppPv-Pnmaphases in previous reports [Phys. Rev. B2018, 97, 020103(R)], and diversifiedP21/cphases are obtained. More importantly, RbSnBr3and RbSnI3systems present an obvious piezochromic effect and a semiconductor-to-metal phase transition. Furthermore, the pressure-induced optical and mechanical properties of these stable phases are investigated and analyzed comprehensively. Meanwhile, a superconducting critical temperatureTcof 1.2 K at a pressure of 140 GPa of the metal phase ppPv-Pnma(IV) in RbSnI3is also estimated. These results provide comprehensive theoretical guidance and support for enriching the high-pressure phase diagram and diversified properties of halide perovskites under high pressure.
