The influence of Ag and Cu on the electronic and optical properties of ZrO from first-principles calculations

Although zirconium oxides (Zr–O) are representative functional materials, the wide band gap of ZrO2 limits its applications. Zirconium oxides with low concentration of oxygen maybe improve the electronic interaction in Zr–O system. However, the structure and physical properties of ZrO are not well understood. Here, the structural, electronic and optical properties of ZrO are studied by the first-principles calculations. We further study the influence of Ag and Cu on the electronic and optical properties of ZrO. The result shows that the ZrO shows better thermodynamically stale. Naturally, the structural stability of ZrO is attributed to the symmetrical Zr–O bonds. It is further found that the ZrO shows better electronic properties compared to the ZrO2. In addition, the ZrO exhibits strong ultraviolet behavior due to the role of Zr-4d state. Furthermore, the additive Ag and Cu would improve the electronic jump between the valence band and conduction band. In particular, it is found that the alloying elements of Ag and Cu improve the storage optical properties of ZrO from the analysis of energy loss function.