Modulating the electronic and optical properties of InGeF3 perovskite under pressure: a computational approach

Abstract

This study explores the structural, mechanical, electronic and optical properties of InGeF₃ perovskite under varying pressures using density functional theory (DFT) via the Wien2k code. Elastic constants meet mechanical stability criteria at 0 GPa, with a notable improvement in ductility and hardness under pressure. Electronic analysis reveals an indirect band gap of 1.51 eV at 0 GPa, narrowing to 0.67 eV at 9 GPa, signaling a transition to metallic behavior. The density of states shows the dominance of halogens in the valence band, and significant contributions from indium and germanium in the conduction band. Optical properties, such as absorption and reflectivity, evolve under pressure, with a shift of the absorption spectrum toward lower energies. These findings demonstrate that pressure not only modifies the electronic structure of InGeF₃ but also enhances its optical performance, making it a potential candidate for photovoltaic applications.

Graphical abstract

a) Absorption coefficient corresponding to the energy under pressure 0 GPa, 3 GPa, 6 GPa and 9 GPa for nGeF₃, b) Conductivity versus energy under pressure 0 GPa, 3 GPa, 6 GPa and 9 GPa GPa of InGeF₃