Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have