Abstract
We report the structural and electronic properties of chalcopyrite semiconductors CuInSe2, CuIn2Se4 and Cu0.5Li0.5InSe2. Our calculation is based on density functional theory within tight binding linear muffin-tin orbital (TB-LMTO) method. The calculated lattice constants, anion displacement parameter (u), tetragonal distortion parameter (η=c/2a) and bond lengths agree well with experimental values. Our result shows these compounds are direct band gap semiconductors. Our calculated band gaps, 0.79eV and 1.08eV of CuInSe2 and Cu0.5Li0.5InSe2, respectively, agree well with the experimental values within the limitation of LDA. The band gap of CuIn2Se4 is found to be 1.50eV. The band gap is reduced by 59.57%, 23.61% and 48.82% due to p–d hybridization and reduced by 16.85%, 9.10% and 0.92% due to structural distortion for CuInSe2, CuIn2Se4 and Cu0.5Li0.5InSe2, respectively. We also discuss the effect of bond nature on electronic properties of all three compounds.
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