Tuning the optical, electronic, and mechanical properties of inorganic Ca3PCl3 perovskite via biaxial strain

Abstract

The outstanding advantages of inorganic halide perovskite solar cells, such as high efficiency, low cost, and simple manufacturing techniques, have lately attracted interest as prospective candidates in the field of photovoltaic technology. Due to its exceptional properties such as thermoelectric, optoelectronic, and elastic characteristics, lead-free Ca3PCl3 inorganic perovskites have recently attracted a lot of research attention in the green solar sector. In this study, we have used first-principles density functional theory to thoroughly analyze the strain-driven electrical, optical, and mechanical properties of Ca3PCl3. Band gap measurements at the Г-point of the unstrained planar Ca3PCl3 compound provided a value of 2.109 eV, indicating its direct band gap. However, the band gap of this perovskite may be adjusted upon applying biaxial strain. In addition, the variation in the absorption spectra and the dielectric function with photon energy have been observed to be red-shifted as a result of an increase in compressive strain. On the other hand, a blue shift occurred due to tensile strain. Ca3PCl3 perovskites can be tailored for solar applications due to its mechanical stability and higher degree of ductility, as shown by their strain-induced mechanical properties. Future uses in optoelectronics and solar cell design could benefit from the mechanical and optoelectronic characteristics of Ca3PCl3, which are strain sensitive.