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

摘要

We observe significant effects of structural distortion on electronic andoptical properties of CdGa_2X_4 (X = S, Se, Te) defect chalcopyrite. Thecalculation is carried out within Density functional theory based tight bindinglinear muffin tin orbital (TB-LMTO) method. Structural parameters and band gapof CdGa_2X_4 agree well with the available experimental values within LDAlimit. 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 tothis effect. Effects on optical properties come mainly from optical matrixelements. Our results of these response functions agree well with the availableexperimental values.