Controlling Electronic Structure Through Epitaxial Strain in ZnSe/ZnTe Nano-heterostructures

TL;DR

This study uses first-principles calculations to demonstrate how epitaxial strain can be used to tune the electronic properties of ZnSe/ZnTe nano-heterostructures, enabling customizable optoelectronic device design.

Contribution

It reveals that epitaxial strain can controllably modify band gaps and offsets in ZnSe/ZnTe heterostructures, expanding the design space for optoelectronic applications.

Findings

Wide range of band gaps accessible via strain

Band offsets tunable from 0 to 1.5 eV

Strain as a design parameter for optoelectronics

Abstract

Using first-principles computations, we study the effect of epitaxial strains on electronic structure variations across ZnSe/ZnTe nano-heterostructures. Epitaxial strains of various types are modeled using pseudomorphic ZnSe/ZnTe heterostructures. We find that a wide range of band gaps (spanning the visible solar spectrum) and band offsets (0-1.5 eV) is accessible across the heterostructures in a controllable manner via reasonable levels of epitaxial strain. In addition to quantum confinement effects, strain in ZnSe/ZnTe heterostructures may thus be viewed as a powerful degree of freedom that can enable the rational design of optoelectronic devices.