Effects of structural distortion on electronic and optical properties of defect CdGa_2X_4 (X = S, Se, Te) Chalcopyrite Semiconductor

TL;DR

This study investigates how structural distortions influence the electronic and optical properties of defect chalcopyrite semiconductors CdGa_2X_4 (X = S, Se, Te) using density functional theory calculations.

Contribution

It provides detailed computational analysis of the impact of structural distortion on electronic and optical properties, with results aligning well with experimental data.

Findings

Band gap changes due to distortion: 3.63%, 4.0%, 8.8%

Significant optical property variations observed

Results agree with experimental optical measurements

Abstract

We observe significant effects of structural distortion on electronic and optical properties of CdGa_2X_4 (X = S, Se, Te) defect chalcopyrite. The calculation is carried out within Density functional theory based tight binding linear muffin tin orbital (TB-LMTO) method. Structural parameters and band gap of CdGa_2X_4 agree well with the available experimental values within LDA limit. Change in band gap due to structural distortion is 3.63%, 4.0%, and 8.8% respectively. We observe significant change in optical properties also due to this effect. Effects on optical properties come mainly from optical matrix elements. Our results of these response functions agree well with the available experimental values.