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The industry has long sought ever more efficient materials, allowing it to meet market demand. For this purpose, doping remains a good choice for improving the properties of a material. The structural, electronic, optical properties of the(x = 0, 0.25, 0.5 and 1) compounds are studied using the pseudopotential method of first principles in the Density Functional Theory using CASTEP code. The calculated results show that the lattice constants of  ε-GaSe  decrease as function of the impurity concentration increases. Also, the increase of doping by the  sulphur  leads to a decrease ofand an increase of. The values of the gap energy are increased with the increase in  sulphur  content. For optical calculations the results show the appearance of an absorption peak in all(x = 0, 0.25, 0.5 and 1) structures, with different intensities and a shift of the band to lower wavelengths when the doping content by the  sulphur  is increased. The insertion of the  sulphur  atom reduces the refractive index of  ε-GaSe , and increases its birefringence which is important for non-linear optics applications. Raman lines move to higher frequencies with increasing  sulphur  content indicating a change in the crystal structure of  ε-GaSe.

First-principles calculation of the structural, electronic and optical properties of GaSe_(1-x) S_(x) (x = 0, 0.25, 0.5 and 1) compounds