科研之友
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摘要
A systematic investigation on electronic and optical properties of pure ZnS and Ni-doped ZnS with different doping levels was performed by using the first principle plane-wave pseudo potential method. Calculation results showed that the density of states near Fermi energy level were dominated by Ni orbits in Ni-doped ZnS systems. Subsequently, narrower band gap was obtained for Ni-doped ZnS with higher doping level. Moreover, with increasing Ni-doping level, the decrease of absorption coefficient and red shift of absorption spectra were observed in Ni-doped ZnS. In addition, a new peak of optical absorption appeared at the lower energy side due to impurity energy level located in the valence band side in Ni-doped ZnS. The results were very helpful for both the experimental research and applications of Ni-doped ZnS.
