Eur. Phys. J. Appl. Phys. 96, 30103 (2021)
https://doi.org/10.1051/epjap/2021210156

Regular Article

Regulation of electrical properties of ZrO_xN_y by oxygen doping and zirconium vacancies^★

¹ National Key Laboratory of Science and Technology on Micro/Nan Fabrication, Shanghai Jiao Tong University, Shanghai 200240, P.R. China
² Department of Micro/Nano Electronics, School of Electronic Information and Electrical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P.R. China

^* e-mail: lijinjin@sjtu.edu.cn

Received: 13 July 2021
Received in final form: 22 October 2021
Accepted: 9 November 2021
Published online: 14 December 2021

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 (V_Zr) and oxygen doping on the ZrN structure, and calculate the formation energies and density of states of ZrO_xN_y in different element ratios by density functional theory. The results show that the introduction of V_Zr and oxygen doping promote the Fermi level of ZrO_xN_y to move towards the valence band and conduction band, respectively. The structure of the non-degenerate semiconductor ZrO_xN_y can be constructed at Zr_0.425N_0.569O_0.006. Taking ZrO_xN_y 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.