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Pressure-induced effects in the inorganic halide perovskite CsGeI3

机译：无机卤化物钙钛矿CsGeI3中的压力诱导效应

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Perovskite photovoltaic materials are gaining significant attention due to their excellent photovoltaic properties. In this study, density functional theory calculations were performed to investigate the structure and electronic and optical properties of CsGeI _(3) under hydrostatic strain. The results show that the band gap of CsGeI _(3) can be tuned from 0.73 eV to 2.30 eV under different strain conditions. The results indicate that the change in the band gap under strain is likely to be determined by the Ge–I–Ge bond angle. Interestingly, the length of the short Ge–I bond remains unchanged, whereas that of the long Ge–I bond exhibits an evident increment with strain ranging from ?4% to 4%. A suitable band gap (1.36 eV) of CsGeI _(3) can be obtained under a strain of ?1%. Both the calculated elastic constants and the phonon spectrum imply that this structure is stable under the abovementioned condition. Bandgap narrowing induces a red shift of the light absorption spectrum of CsGeI _(3) by extending the onset light absorption edge. These results are important for understanding the effects of strain on the halide perovskites and guiding the experiments to improve the photovoltaic performance of the perovskite solar cells.
机译：钙钛矿光伏材料因其出色的光伏性能而受到广泛关注。在这项研究中，进行了密度泛函理论计算以研究静水应变下CsGeI _（3）的结构以及电子和光学性质。结果表明，在不同的应变条件下，CsGeI_（3）的带隙可以从0.73 eV调节到2.30 eV。结果表明，应变下的带隙变化可能由Ge–I–Ge键角决定。有趣的是，短的Ge–I键的长度保持不变，而长的Ge–I键的长度则表现出明显的增加，应变范围从？4％到4％。在约1％的应变下可获得合适的CsGeI_（3）的带隙（1.36eV​​）。计算出的弹性常数和声子谱均暗示该结构在上述条件下是稳定的。带隙变窄通过扩展开始的光吸收边缘引起CsGeI_（3）的光吸收光谱的红移。这些结果对于理解应变对卤化物钙钛矿的影响以及指导实验以改善钙钛矿太阳能电池的光伏性能是重要的。

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