Effect of structural distortion and nature of bonding on the electronic properties of defect and Li doped CulnSe2Chalcopyrite Semiconductors

TL;DR

This study investigates how structural distortions and bonding characteristics influence the electronic properties of CuInSe2, CuIn2Se4, and Li-doped CuInSe2 chalcopyrite semiconductors using density functional theory calculations.

Contribution

It provides detailed computational analysis of the structural and electronic effects of doping and distortions on chalcopyrite semiconductors, highlighting changes in band gaps and bonding nature.

Findings

Band gaps of CuInSe2 and Li-doped CuInSe2 match experimental data.

Structural distortions significantly reduce the band gaps.

Bonding nature affects electronic properties across all studied compounds.

Abstract

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.