First-principles study on electronic and optical properties of S, N single-doped and S-N co-doped ZnO

Publication date: Available online 27 November 2019Source: Physics Letters AAuthor(s): Wei-wei Liu, Cheng-lin Liu, Xiao-bo Chen, Jian-hua Lu, Hong-xia Chen, Zhong-zheng MiaoAbstractThe electronic and optical properties of undoped, N single-doped, S single-doped, and S-N co-doped ZnO were systematically investigated by first-principles calculations. The lattice parameters of S single-doped and S-N co-doped ZnO clearly increased. After N-doping, a strongly localized impurity energy level of N was formed near the Fermi level at the top of valence band (VB). In S-N co-doped ZnO, the localization of N weakened, and the Fermi level went deeper into the VB, indicating that the acceptor energy level of N formed in S-N co-doped system became shallower due to the effect of 3p state of S. Therefore, S-N co-doping is beneficial to obtain p-type ZnO with a higher hole concentration than N single-doping. Compared with undoped ZnO, the static dielectric constant, absorption coefficient, refractive index, energy loss function, and reflectivity of N single-doped, S single-doped, and S-N co-doped ZnO exhibited an increase in low-energy area.

Source: Physics Letters A - November 28, 2019 Category: Physics Source Type: research