Analysis of the structural and electronic properties of superlattices

This work involves the study of quantum well superlattices based on II/VI (CdTe)n/(HgTe)n semiconductor materials. These heterostructures possess interesting properties from both a structural and electronic perspective.The linear muffin-tin orbital method (FP-LMTO) based on density functional theory (DFT) was used. DFT is one of the ab initio methods. The exchange and correlation energies are described using the generalized gradient approximation (GGA). The structural properties of CdTe and HgTe compounds and their (CdTe)n/(HgTe)n superlattices were calculated for configurations (n ​​= 1 to 2) in the zinc-blende phase. Among the main results found the parameter a_22 is twice as large as a_(11).The calculated structural properties of CdTeet and HgTeet compounds are in good agreement with available experimental and theoretical data.Based on the electronic properties we observe that the CdTeet and HgTeet materials and their superlattices have the direct band gap value.