First-principles study of the electronic and structural properties of (CdTe)n/(ZnTe)n superlattices

• Based on DFT calculations, superlattices compounds have been investigated.
• The parent material CdTe and ZnTe and their superlattices have a direct band gaps.
• The fundamental band gap decreases with increasing the number of monolayer n.

We present the results of a first-principles study of the electronic and structural properties of binary CdTe and ZnTe compounds and their (CdTe)n/(ZnTe)n superlattices (SLs). The computational method is based on the full-potential linear muffin tin orbitals method (FP-LMTO) augmented by a plane-wave basis (PLW). The exchange and correlation energy is described in the local density approximation (LDA) using the Perdew–Wang parameterization including a generalized gradient approximation (GGA). The calculated structural properties of CdTe and ZnTe compounds are in good agreement with available experimental and theoretical data. We have also carried out band-structure calculations for the binary CdTe and ZnTe compounds and their (CdTe)n/(ZnTe)n superlattices (SLs). From the results of the electronic properties, we find that the parent material CdTe and ZnTe and their superlattices have a direct band gaps. The fundamental band gap decreases with increasing the number of monolayer n.