Abstract
In this paper, a systematic investigation of electronic structure and optical properties of quaternary chalcopyrite semiconductors Cu2ZnGeS4 and Cu2ZnGeSe4 in stannite and kesterite structures using the full-potential linearized augmented plane wave method are presented. The electronic structures and related properties of the crystals are studied with density functional theory using modified Becke – Johnson (mBJ) potential. The computed bands and density of states are found to be in good agreement with the available experimental and theoretical results. Important optical properties such as, dielectric functions, absorption spectra, refractivity and reflectivity of the crystals have also been investigated using the mBJ exchange potential. The imaginary parts of dielectric tensor are analyzed in terms of interband transitions. The band gap energies of stannite CuZnGeS4 (CuZnGeSe4) and kesterite CuZnGeS4 (CuZnGeSe4) compounds are obtained as 1.23 (0.74) eV and 1.52 (1.08) eV, respectively. Present band gap energies and optical parameters show feasibility of the studied materials in photovoltaic and other optoelectronic devices.
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