Insights into the pressure-dependent physical properties of cubic Ca3MF3 (M = As and Sb): First-principles calculations

Abstract

Here, first-principles calculations have been employed to make a comparative study on structural, mechanical, electronic, and optical properties of new Ca3MF3 (M = As and Sb) photovoltaic compounds under pressure. The findings disclose that these two systems possess a direct band gap, showcasing a large tunable range under pressure, effectively encompassing the visible light spectrum. Adjusting various levels of hydrostatic pressure has effectively tuned both the band alignment and the effective masses of electrons and holes. Both compounds were initially identified as brittle materials at 0 GPa pressure; however, as the pressure increases, they transform, becoming highly anisotropic and ductile. Due to the material's mechanical robustness and enhanced ductility, as evidenced by its stress-induced mechanical properties, the Ca3MF3 (M = As and Sb) material shows potential for use in solar energy applications. Furthermore, as the influence of external pressure increases, the absorption edge seems to move slightly towards lower energy region. Optical properties show that the materials studied might be used from several optoelectronic devices in the visible and ultraviolet range area. Our findings show that pressure considerably influences the physicochemical properties of Ca3MF3 (M = As and Sb) compounds, which is a promising feature that can be useful for optoelectronic and photonic applications, for instance, light-emitting diodes, photodetectors, and solar cells.