Ab-initio investigation of optical, structural and electronic properties of the cubic perovskite CsCdX3 (X= Cl, Br, I) for potential applications Akram Aqili, Anas Y. Al-Reyahi, Said Al Azar, Saber Saad Essaoud, Mufeed Maghrabi, Ahmad A. Mousa, Mohammed Elamin Ketfi, Nabil Al-Aqtash, Marwan S. Mousa Results in Materials, 2026 The present work falls within the framework of searching for suitable materials for use in the photovoltaic energy field to modernize solar cells more effectively. The various physical properties of the perovskite compound CsCdX 3 were investigated based on the effects induced by changing the type of the halogen atom Cl, Br or I. The dynamic stability of the structures was checked using phonon implemented in the VASP (Vienna Ab initio Simulation Package) code, where the computed frequencies show positive values for all vibrational modes, which means it is stable. The results demonstrate that all compounds exhibit mechanical stability. Ionic bonds predominate, and they are all isotropic and ductile. In addition, the ab initio calculation method was used to determine structural properties such as crystal cell constants as well as the compressibility coefficient. The electron behavior of the three compounds was identified using well-known approximations, namely GGA-PBE (Generalized Gradient Approximation - Perdew, Burke, and Ernzerhof), mBJ (modified Becke-Johnson), and YS-PBE0 (Yukawa Screened-PBE0 Hybrid Functional). The results show that the three compounds have semi-conductive behavior with a tangible effect of the type of halogen atom on the energy bandgap. The investigated materials show their highest absorption in the ultraviolet region. Thermoelectric analysis indicates that the compounds have a figure of merit of about 0.75 which remains fairly stable with increasing temperature. Thus, the material can be considered in the fabrication of thermoelectric devices or as an absorber layer in the ultraviolet region.
