Effect of doping Chromium on Electronic and optical properties of ZnS nanosheet
Electronic and optical properties of the pure and Cr-doped ZnS nanosheets have been studied via adopting a plane-wave pseudopotential approach at the DFT-PBE level of theory. It is found that adding Cr atoms as the impurity decreases the band gap down to 1.5 eV and gives rise to half-metallic characteristics. Moreover, values of the dielectric function and the extinction coefficient of the doped monolayer decrease compared to the pure one, leading to some peaks in the visible range. The loss function also takes lower values due to doping and makes the plasmon peaks shift to lower energy range. However, the refractive index has an increasing trend at low energies so that the doped nanosheet could be considered as a high-refractive index material. Increase in the reflective coefficient also indicates the higher metallic feature of the doped monolayer compared to the pure one. Furthermore, the optical reflective and the extinction coefficients vanish for values larger than 13 and 21 eV, respectively. Our results could be of great importance for improving the performance of electronic and optical devices.
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