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

Here, first-principles calculations have been employed to make a comparative study on structural, mechanical, electronic, and optical properties of new CaMF (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.