Physics – Condensed Matter – Materials Science
Scientific paper
2011-03-03
Physics
Condensed Matter
Materials Science
29 pages, 7 figures, submitted to Chemical Physics
Scientific paper
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 ({\eta} = 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.
Ganguli Biplab
Mishra Surabala
No associations
LandOfFree
Effect of structural distortion and nature of bonding on the electronic properties of defect and Li doped CulnSe2Chalcopyrite Semiconductors does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Effect of structural distortion and nature of bonding on the electronic properties of defect and Li doped CulnSe2Chalcopyrite Semiconductors, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Effect of structural distortion and nature of bonding on the electronic properties of defect and Li doped CulnSe2Chalcopyrite Semiconductors will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-588737