Electronic and optical properties of layered type Tungsten sulphoselenide WSxSe2-q(x=0,1,2)

The electronic structure and optical properties of layered type Tungsten sulphoselenide in bulk andmonolayer structures have been studied by performing full potential linear augmented plane wave plus local orbital(FPLAPW+lo) method within the frame work of the density functional theory (DFT) as implemented inWIEN2k codewith two types of exchange and correlation (XC) potentials, the Perdew- Burke-Ernzerhof (PBE) functional form and the Engel–Vosko scheme of the generalized gradient approximation (GGA). With investigating total and partial DOS ofthese compounds, a band gap has been found in all of them. In order to study optical properties, the dielectricfunction and the energy-loss spectra have been calculated within the random phase approximation (RPA). Weobserved that in monolayer form, sharp plasmon peak changes to broaden one and also nearly in all the opticalgraphs with increasing Se ratio, plasmon peak move slightly toward lower energy ranges (red shift).

کلیدواژه ها:

Tungsten sulphoselenide ، Optical properties ، electronic properties