First-principles analysis for the modulation of energy band gap and optical characteristics in HgTe/CdTe superlattices.

HgTe/CdTe superlattices (SLs), have emerged as unprecedented materials with tremendous functionalities, such as solar photocell devices. We carried out first-principles analyses in the framework of the full-potential linearized augmented plane wave (FP-LAPW) scheme to understand the impact of layer periodicity and strain on HgTe/CdTe superlattices. This technique allows us to describe the electronic and optical features of low dimensional systems, such as CdTe-HgTe heterojunctions.