Abstract
Using the plane wave pseudopotential method within density-functional theory, we have theoretically investigated the structural, electronic, chemical bonding and optical properties of the chalcopyrite semiconductor ZnGeP2. It is found that ZnGeP2 has an indirect band gap of 1.222 eV. The covalent character of the bonds in ZnGeP2 crystal is verified by Mulliken population. By analyzing the optical properties including the dielectric function, refractive index, extinction coefficient, reflectivity spectrum and absorption coefficient, we indicate that ZnGeP2 is a promising mid-IR optical material, which is in good agreement with the available experimental results.
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