Effects of tensile deformation on the electronic and optical properties of O atom adsorbed monolayer β-Be3N2

Abstract

Based on density functional theory, the effects of tensile deformation on the stability, electronic properties and optical properties of [Formula: see text]-Be3N2 adsorbed O atom system were investigated. The results show that the structure of [Formula: see text]-Be3N2 is deformed because of the O atoms’ adsorption, which pulls up the Be atoms and repels the N atoms, leading to the re-hybridization of the N atoms with the Be atomic orbitals, thus changing its bandgap. With tensile deformation, the adsorption energy of [Formula: see text]-Be3N2 adsorbed O atom system decreases with increasing tensile deformation, and the stability of the system increases. The energy bandgaps of [Formula: see text]-Be3N2 adsorbed O atom system and [Formula: see text]-Be3N2 systems exhibit different trends of change, respectively. As the stretching rate increases, the system’s maximum absorption and reflection peaks alter.