Electronic and optical properties of anion-doped c-ZrO2 from first-principles calculations

Abstract

Using the first-principles calculations based on density functional theory (DFT), the structure stability, electronic and some optical properties of C and N doped cubic ZrO2 (c-ZrO2) in 24-atom systems were investigated. It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions. The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV, respectively, which are lower than that of the pure ZrO2 (3.349 eV). And optical properties results depict that anion doping, especially C adding, can enhance the static dielectric function, visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.