Studies of the electronic and optical properties of BaMxO1−x (M = S, Se, Te) using first-principle calculations

The electronic and optical properties of BaMxO1−x (M = S, Se, Te) have been studied by using the density functional theory implemented with the GGA-PW91 method. The calculated results show that the lattice constant of BaMxO1−x obeys the Vegard model while the energy gap of BaMxO1−x shows a different trend with the changing molar fraction x. The optical properties of the BaMxO1−x compounds with the physical quantities such as the complex dielectric function, the energy loss function and the static dielectric constant, respectively, are given to support the potential applications of the compounds in the future.