First-principles study on electronic and optical properties of S,N single-doped and S-N co-doped ZnO |
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Affiliation: | Department of Physics and Electronic Engineering, Yancheng Teachers University, Yancheng 224002, China |
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Abstract: | The 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. |
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Keywords: | S-N co-doped ZnO First-principles Electronic properties Optical properties |
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