First-principles calculations to investigate electronic structure and optical spectra of CdxZn1-xS ternary semiconductor alloys

Abstract

The structural parameters, electronic band structure and optical spectra of CdxZn1-xS (0 ≤ x ≤ 1) ternary semiconductor alloys are studied. The calculations are realized using the full potential linearized augmented plane wave method. The modified local density approximation (LDA) and generalized gradient approximation (GGA) have been used for describing the exchange-correlation potential. The obtained results for zinc-blende CdxZn1-xS ternary alloys show a general wellness with the data shown in the literature. An inspection of electronic band structure indicates that zinc-blende CdxZn1-xS are (Г→Г) direct band gap semiconductors (from x = 0 up to x = 1). A predominant ionic type of the chemical bonding in these materials has been indicated. The density of states shows various peaks in both valence and conduction localities proposing that an abundance of conditions is obtainable for occupation. The alloys affect the optical features of interest. The results obtained from the present work show that the zinc-blende CdxZn1-xS is a promettant material for photovoltaic device applications. Moreover, the alloy of interest can be used in different devices from visible to ultraviolet light.