First principles studies of the structural, electronic and optical properties of LiInSe2 and LiInTe2 chalcopyrite crystals

TL;DR

This study uses first principles calculations to analyze the structural, electronic, and optical properties of LiInSe2 and LiInTe2 chalcopyrite crystals, revealing their direct band gap nature and covalency differences.

Contribution

It provides detailed computational insights into the properties of LiInSe2 and LiInTe2, including optical behavior, with comparison to experimental data.

Findings

Both materials are direct band gap semiconductors.

Covalency increases when Se is replaced by Te.

Calculated optical properties agree well with experiments.

Abstract

Detailed first principles calculations of the structural, electronic and optical properties of two representatives of the chalcopyrite group of compounds (LiInSe2 and LiInTe2) are reported in the present paper. Both materials are shown to be the direct band gap semiconductors. Analysis of the electronic properties showed that the degree of covalency increases if Se is substituted by Te. Calculations of the optical properties of both crystals allowed getting reliable approximation of the refractive index as a function of the wavelength. All calculated results were compared with the available experimental data; good agreement was demonstrated.