In this study, we present the structural, optical and electronic properties of zinc blende cadmium sulfide (CdS) and cadmium telluride (CdTe) as well as the intermixed zinc blende ternary CdS_1-xTe_x compound with the compositional variation of S and Te elements. The density functional theory (DFT) method by incorporating the Hubbard model has been utilized to comprehend the relationships between the change of band gap with respect to the molar fraction and its subsequent effects in electronic structures. A 2 × 2 × 2 supercell with 16 atoms has been employed in the molecular design structure of CdTe and CdS. The exchange-correlation potential has been calculated using GGA + U approximation as implemented in the QUANTUM ESPRESSO package along with BURAI software as graphical user interface (GUI). The obtained calculation outcomes are in reasonable agreement with the experimental results in the case of lattice constant and refractive index (n), however, results demonstrate some discrepancy in band gap estimations. The results also exhibit band gap bowing of the ternary CdS_1-xTe_x alloy with the variation of molar fraction (x) which suggest the shrinking of the band gap to the lowest value at x = 0.5 as CdS_0·5Te_0.5.

在这项研究中，我们介绍了混合锌硫化镉（CdS）和碲化镉（CdTe）以及混合锌混合三元CdS _1-x Te _x的结构，光学和电子性质。S和Te元素组成变化的化合物。结合哈伯德模型的密度泛函理论（DFT）方法已被用来理解带隙相对于摩尔分数的变化与其在电子结构中的后续效应之间的关系。在CdTe和CdS的分子设计结构中已经使用了具有16个原子的2×2×2超级电池。已使用QUANTUM ESPRESSO软件包中实现的GGA + U近似以及BURAI软件作为图形用户界面（GUI）来计算交换相关势。在晶格常数和折射率（n）的情况下，获得的计算结果与实验结果合理吻合，但是，结果表明带隙估计中存在一些差异。_1-x Te _x合金具有摩尔分数（x）的变化，这表明当CdS _0·5 Te _0.5时，带隙在x = 0.5时收缩至最低值。