Zhang Zhao, Su Jie, Hou Jie, Lin Zhenhua, Hu Zhaosheng, Chang Jingjing, Zhang Jincheng, Hao Yue
China State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, Shaanxi Joint Key Laboratory of Graphene, Advanced Interdisciplinary Research Center for Flexible Electronics, School of Microelectronics , Xidian University , Xi'an 710071 , China.
J Phys Chem Lett. 2019 Mar 7;10(5):1120-1125. doi: 10.1021/acs.jpclett.9b00134. Epub 2019 Feb 26.
The discovery of halide double perovskite CsAgInX (X = Cl, Br) has provided an efficient way to search promising solar cell absorbers. Here, theoretical calculations on strained CsAgInX (X = Cl, Br) not only comprehensively and firstly help understand their physical properties but also provide a guideline to extend their potential applications. Although CsAgInX possesses a similar structure, the variations of physical properties of strained CsAgInX are different. Only compressive CsAgInBr undergoes a direct-to-indirect transition, which enables it to be a good radiation detection material. Moreover, the mobility of CsAgInCl is reduced by strains, while that of CsAgInBr is enhanced (reduced) by compression (tension). That is because the contribution degrees of Ag-d , d and In-d , d on the band edges of CsAgInX (X = Cl, Br) are inconsistent. In addition, the absorption coefficients of CsAgInX (X = Cl, Br) are deteriorated negligibly by strain, making it a potential material for further applications of photovoltaics and flexible optoelectronics.
卤化物双钙钛矿CsAgInX（X = Cl，Br）的发现为寻找有前景的太阳能电池吸收剂提供了一种有效方法。在此，对应力作用下的CsAgInX（X = Cl，Br）进行的理论计算不仅全面且首次有助于理解其物理性质，还为拓展其潜在应用提供了指导。尽管CsAgInX具有相似结构，但应力作用下的CsAgInX物理性质的变化却有所不同。只有受压的CsAgInBr会经历从直接带隙到间接带隙的转变，这使其成为一种良好的辐射探测材料。此外，CsAgInCl的迁移率会因应变而降低，而CsAgInBr的迁移率则会因压缩（拉伸）而提高（降低）。这是因为Ag-d,d和In-d,d对CsAgInX（X = Cl，Br）能带边缘的贡献程度不一致。此外，CsAgInX（X = Cl，Br）的吸收系数因应变而恶化的程度可忽略不计，这使其成为光伏和柔性光电子学进一步应用的潜在材料。
