FP-LMTO study of structural, electronic and optical properties of wurtzite (CdS)n/(CdSe)n superlattices

Add time:08/06/2019    Source:sciencedirect.com

In this paper, we have conducted a first-principles study of the structural, electronic and optical properties of (CdS)n/(CdSe)n superlattices (where n is numbers of monolayers) in the wurtzite phase (B4), using the Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) method within the Local Density Approximation (LDA) technique, in order to describe the exchange correlation energy. The calculated electronic properties indicate that all (CdS)n/(CdSe)n superlattices configurations, possess a semiconductor behavior with same energy gaps. We have seen more carefully and accurately that the different superlattices configurations have no effect on the electronic properties; in particular, we did not observe any dependence between the band gap behavior and the used layers.

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