Ab Initio Calculations and Experimental Properties of CuAl x Ga1-x Te2 for Photovoltaic Solar Cells

Nanostructured chalcopyrite CuAlxGa1−xTe2 (x = 0.25, 0.50, and 0.75) has been prepared by ball milling of Cu, Al, Ga, and Te precursors. Preliminary ab initio calculations of the main properties have been performed on the prototype chalcopyrite semiconductor CuAlGaTe2. The simulation method used is based on the density functional theory within the framework of pseudo-potentials and plane waves. Band Structure calculations suggest that CuAlGaTe2 is a direct bandgap semiconductor having a band gap = 1.35 eV. In the experimental part, x-ray diffraction analysis revealed the presence of (112), (220)/(204), (312)/(116), and (400) reflections for all the milled powders characteristic of the chalcopyrite structure. A shift in peaks towards a higher value of 2θ is observed with the increase in Al composition. With increasing Al content, it is found that the average crystallite size decreases whereas the bandgap energy increases from 1.34 eV to 1.51 eV. Compared with experimental data, calculated results by GGA–mBJ functional quantitatively agree with experimental data.