Impact of anionic system modification on the desired properties for CuGa(S1−Se )2 solid solutions

Abstract One of promising directions of the modern solar cells’ development is related to the use of the ternary chalcopyrite crystals (CuInS2, CuGaS2 etc.) and their solid solutions as efficient light absorbing layers. Unfortunately, so far there is no systematic research linking chemical composition to useful properties allowing their optimization to increase the efficiency of solar cells. Therefore, we report the results of the detailed theoretical studies of the structural, electronic, and optical properties for the series of CuGa(S1−xSex)2 solid solutions (x = 0, 0.25, 0.5, 0.75, 1) in the framework of the density functional theory. For this purpose, crystal structures are analyzed wit…