Abstract
Equilibrium kesterite structure (KS) and stannite structure (SS) of Ag2ZnGeS4 and Ag2ZnGeSe4 have been investigated using density functional theory (DFT) within Wien2k code based on the generalized gradient approximation (GGA) and the modified Becke-Johnson exchange potential (mBJ). We find that the four compounds are p-type semiconductors with a direct band gap of 1.66eV for Ag2ZnGeS4 kesterite structure, 1.523eV for Ag2ZnGeS4 stannite structure, 1.63eV for Ag2ZnGeSe4 kesterite structure and 1.14eV for Ag2ZnGeSe4 stannite structure. Furthermore, the calculations of the electronic and optical properties of the compounds show a large wavelength absorption in the ultraviolet range. Moreover, the results obtained for Ag2ZnGeX4(S, Se) have subsequently been subjected to a comparative study, whereby the experimental and theoretical results of Cu2ZnSnS4 (CZTS) belonging to the same chalcogenide family, have been adopted.
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