Abstract
The structural and electronic properties of ZnMnIn2Se4 chalcopyrite semiconductors are carried out using the density functional theory (DFT) considering the effect of strong electron correlation (DFT + U study). The structural parameters such as lattice parameters (a and c) and tetragonal distortion (η) for both DFT and DFT + U study are generated from the relaxed structure. The bond lengths are calculated, which show that the system undergoes anion displacement from its ideal zinc blende position. The electronic structure calculation shows that the system is an n-type and direct band gap semiconductor. Considering the on-site Coulomb interaction, the lattice parameters and the band gap increase, whereas, the change in tetragonal distortion is negligible.
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