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.

Keywords

anion-doping / first-principles calculations / electronic properties / optical properties

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