Pressure-induced modulation of structural, electronic, and optical properties of LiCaF3 fluoro perovskite for optoelectronic applications

Abstract

The structural, electronic, and optical properties of LiCaF3 fluoro perovskite were investigated under hydrostatic pressures ranging from 0 to 50 GPa using density functional theory calculations. The lattice constants and unit cell volume displayed monotonic decreases with increasing pressure, agreeing well with previous experimental studies. The material retained its insulating nature across the pressure range, with the direct band gap increasing markedly from 5.764 eV at ambient pressure to 6.983 eV at 50 GPa. This wide tunability of the electronic structure via applied pressure highlights the potential of LiCaF3 for pressure-dependent optoelectronic applications. Its optical properties, including reflectivity, refractive index, optical conductivity, energy loss function, dielectric function and absorption coefficients all exhibited significant enhancement under pressure. These first-principles results reveal LiCaF3 as a promising candidate material for high pressure optoelectronics; further experimental studies on its optical properties would be valuable.