Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca 3 AsBr 3 : An Ab Initio Investigation

Inorganic metal halide solar cells made from perovskite stand out for having outstanding efficiency, cheap cost, and simple production processes and recently have generated attention as a potential rival in photovoltaic technology. Particularly, lead-free Ca AsBr inorganic materials have a lot of potential in the renewable industry due to their excellent qualities, including thermal, electric, optoelectronic, and elastic features. In this work, we thoroughly analyzed the stress-driven structural, mechanical, electrical, and optical properties of Ca AsBr utilizing first-principles theory. The unstressed planar Ca AsBr compound's bandgap results in 1.63 eV, confirming a direct bandgap. The bandgap within this compound could have changed by applying hydrostatic stress; consequently, a semiconductor-to-metallic transition transpired at 50 GPa. Simulated X-ray diffraction further demonstrated that it maintained its initial cubic form, even after external disruption. Additionally, it has been shown that an increase in compressive stress causes a change of the absorption spectra and the dielectric function with a red shift of photon energy at the lower energy region. Because of the material's mechanical durability and increased degree of ductility, demonstrated by its stress-triggered mechanical characteristics, the Ca AsBr material may be suitable for solar energy applications. The mechanical and optoelectronic properties of Ca AsBr , which are pressure sensitive, could potentially be advantageous for future applications in optical devices and photovoltaic cell architecture.