Electronic structure of short-period ZnSe/ZnTe superlattices based on DFT calculations

TL;DR

This study uses DFT calculations to analyze how the electronic and optical properties of short-period ZnSe/ZnTe superlattices change with the number of monolayers, revealing trends in bandgap and dielectric functions.

Contribution

It provides a detailed first-principles analysis of the electronic and optical properties of ZnSe/ZnTe superlattices as a function of monolayer number, which is novel.

Findings

Electronic bandgap decreases with more monolayers.

Dielectric function and optical properties vary with superlattice period.

Total energy calculations inform stability of superlattices.

Abstract

In the present study we discuss the effect of variation in the number of monolayers $n$ on the electronic and optical properties of superlattices (SLs) (ZnSe)$_n$/(ZnTe)$_n$. The total energies were calculated by the full-potential linear muffin-tin orbital (FP-LMTO) method, and the exchange-correlation energy was applied in the local density approximation (LDA). First, the calculations show a decrease in the derivative of bulk modulus and electronic bandgap with an increase in the number of monolayers $n$. Second, the radiation energies up to $15$ eV, the dielectric function $\varepsilon(\omega$), the refractive index $n(\omega)$, and the reflectivity $R(\omega)$ are studied. These calculations may be beneficial to understand the properties of short-period superlattices (ZnSe)$_n$/(ZnTe)$_n$.