2011/03/03 by Surabala Mishra, Mishra, Surabala, Biplab Ganguli +1
Engineering · Materials Science · Physics and Astronomy · #Chalcogenide Semiconductor Thin Films #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Dots Synthesis And Properties #Semiconductor materials and interfaces #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1103.0614
29 pages, 7 figures, submitted to Chemical Physics
arxiv created 2011/03/03 · openalex publication_date 2011/03/03 · arxiv updated 2011/03/04 · openalex created_date 2022/09/03 · openalex updated_date 2026/07/28
We report the structural and electronic properties of chalcopyrite semiconductors CuInSe2, CuIn2 Se4 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 (u), tetragonal distortion (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 1.08 eV 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 1.50 eV. The band gap reduces by 59.57%, 23.61% and 48.82% due to p-d hybridization and reduces 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.