We study comprehensively the uniform strain effect on the elastic, electronic and optical properties of the perovskite CsPbCl₃ using theoretical calculations based on the Full-Potential Linearized Augmented Plane-Wave (FP-LAPW) method. The Generalized Gradient Approximation (GGA-PBESol) and Tran-Blaha modified Becke-Johnson exchange potential improved by Koller (KmBJ) are adopted to describe the electron exchange-correlation interactions. The compound is elastically stable and ductile. And its mechanical resistance increases with the compressive strain but decreases with the tensile stress. Based on results, CsPbCl₃ is a direct semiconductor with band gap of 2.990 eV, which increases when the strain switches nature from compressive to tensile. The optical absorption of CsPbCl₃ can be enhanced by applying a compressive strain, and the absorption band can be widen to 620 nm in the visible region with a compressive strain of -5%, making it suitable for photovoltaic applications. Therefore, the strain engineering on CsPbCl₃ may be very useful to determine suitable parameters for applications in the optoelectronics industry.

我们使用基于全电位线性化增强平面波（FP-LAPW）方法的理论计算，全面研究了均匀应变对钙钛矿CsPbCl ₃弹性，电子和光学性质的影响。采用广义梯度近似（GGA-PBESol）和由Koller改进的Tran-Blaha修饰的Becke-Johnson交换势（KmBJ）来描述电子交换-相互作用。该化合物是弹性稳定的和延展性的。并且其机械阻力随着压缩应变而增加，但是随着拉伸应力而减小。根据结果​​，CsPbCl ₃是带隙为2.990 eV的直接半导体，当应变将性质从压缩转换为拉伸时，CsPbCl ₃会增加。CsPbCl的光吸收可以通过施加压缩应变来增强图_{3所示的结构}，并且在-5％的压缩应变下，在可见光区域中的吸收带可以扩宽至620nm，使其适合于光伏应用。因此，在CsPbCl ₃上进行应变工程对于确定适用于光电子工业的合适参数可能非常有用。