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Pressure-Induced Topological Nontrivial Phase and Tunable Optical Properties in All-Inorganic Halide Perovskites
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-07-31 , DOI: 10.1021/acs.jpcc.8b06712
Yiran Ying 1 , Xin Luo 1 , Haitao Huang 1
Affiliation  

Cesium-based all-inorganic halide perovskites CsMX3 (M = Pb, Sn; X = Cl, Br, I) have been considered as important candidates for highly-efficient, chemically stable optoelectronic devices and solar cells. Pressure can serve as an effective and clean thermodynamic approach to better performance of CsMX3. In this work, we use first-principles density functional theory calculations with both Perdew–Burke–Ernzerhof and GW + Bethe–Salpeter equation to systematically study the effects of pressure on the electronic structures, carrier transport, and optical properties of cubic phase CsMX3. Our results show that with increasing hydrostatic pressure, the optical band gap red-shifts until the pressure reaches a critical value, above which the band inversion is observed due to the spin–orbit coupling. The resulting nontrivial topological gap blue-shifts with further increasing pressure. This work provides insights into the rational design of experiments to engineer the properties of CsMX3 perovskites by applying pressure.

中文翻译:

全无机卤化物钙钛矿中的压力诱导拓扑非平相和可调光学性质

铯基全无机卤化物钙钛矿CsMX 3(M = Pb,Sn; X = Cl,Br,I)被认为是高效,化学稳定的光电器件和太阳能电池的重要候选材料。压力可以作为一种有效且清洁的热力学方法,以提高CsMX 3的性能。在这项工作中,我们将第一性原理密度泛函理论计算与Perdew-Burke-Ernzerhof和GW + Bethe-Salpeter方程一起使用,以系统地研究压力对立方相CsMX 3的电子结构,载流子输运和光学性质的影响。我们的结果表明,随着静水压力的增加,光学带隙会发生红移,直到压力达到临界值为止,在该临界值以上,由于自旋轨道耦合,会出现带反转现象。随着压力的进一步增加,所产生的非平凡的拓扑间隙蓝移。这项工作提供了对合理设计实验的见解,以通过施加压力来设计CsMX 3钙钛矿的性能。
更新日期:2018-08-01
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