Computational Condensed Matter | 2021
The effect of zinc concentration upon electronic structure, optical and dielectric properties of Cd1− xZnxTe alloy: TB-mBJ investigation
Abstract
Abstract In this paper, the structural, electronic, optical, and dielectric properties of Cd1-xZnxTe alloy are reported using (FP-LAPW) method based on DFT, within GGA, LDA approximations, and Tran–Blaha-modified Becke–Johnson (TB-mBJ) exchange potential. Energy gaps, dielectric function, refractive index, static dielectric constant, and the reflection coefficient have been determined and their variation as a function of zinc concentration has been analyzed and discussed. All studied parameters are found to vary nonlinearly with Zn concentration ongoing from CdTe (x\u202f=\u202f0) to ZnTe (x\u202f=\u202f1). The direct Γ- Γ, W–W, L-L and indirect Γ- W and Γ- L bands gaps are determined. The results will be of practical use to the community of crystal growers, semiconductor challenges, and new alloys designers.