Regulation of electrical properties of ZrOxNy by oxygen doping and zirconium vacancies

Abstract

Transition metal oxynitrides are important materials in electronic devices, electrocatalysis, machinery industry and other fields, according to their excellent properties, such as high sensitivity to temperature and high electron transport characteristics. Especially in sensor and MOS applications, transition metal oxynitrides with semiconductor properties play an important role in the sensitivity and frequency response of sensors. Here, we study the effects of different concentrations of zirconium vacancy (VZr) and oxygen doping on the ZrN structure, and calculate the formation energies and density of states of ZrOxNy in different element ratios by density functional theory. The results show that the introduction of VZr and oxygen doping promote the Fermi level of ZrOxNy to move towards the valence band and conduction band, respectively. The structure of the non-degenerate semiconductor ZrOxNy can be constructed at Zr0.425N0.569O0.006. Taking ZrOxNy as an example, this work investigates the transition of the electrical properties of transition metal oxynitrides by introducing zirconium vacancy/oxygen doping, which greatly promotes the rapid discovery of novel transition metal oxynitrides semiconductor materials.