Structural, electronic and optical properties of Li3BN2 under pressure: a first-principles calculation

Abstract

In this article, by using the first-principles calculations based on density functional theory (DFT), we investigate the structural, electronic and optical properties of α-Li3BN2 under pressure up to 10 GPa. The obtained results indicate that the value of V/V0 basically decreases linearly with the increase of pressure. By increasing the pressure, α-Li3BN2 remains an indirect band gap semi-conductor. Although, the band gap of the α-Li3BN2 increases with pressure. Besides, the optical spectra exhibit anisotropy in the x and z directions and a small blue shift under pressure.