Tailoring electronic and elastic properties by varying composition of the CuGa1-xAlxS2 chalcopyrite semiconductor

Influence of composition and external hydrostatic pressure on the structural, electronic, and optical properties of the CuGa1-xAlxS2 (x=0, 0.25, 0.5, 0.75, 1.0) chalcopyrite semiconductor was analyzed by means of the first-principles calculations. Dielectric functions and optical absorption spectra were calculated for all considered aluminum concentrations. The pressure coefficients of the calculated band gaps and position of the lowest in energy absorption peaks were extracted from the calculated results. One of the main results is that substitution of 25% of gallium by aluminum (thus forming the CuGa0.75Al0.25S2 semiconductor) increases absorption in the visible part of the solar spectrum by about 6%, which can be important for the solar cell applications.