Natural charge spatial separation and quantum confinement of ZnO/GaN core/shell nanowires

TL;DR

This study uses density-functional calculations to explore the electronic structure of ZnO/GaN core/shell nanowires, revealing natural charge separation and quantum confinement effects relevant for nanoscale electronic applications.

Contribution

It provides new insights into charge separation and quantum confinement in ZnO/GaN core/shell nanowires, highlighting their potential for electronic device design.

Findings

ZnO-core/GaN-shell nanowires exhibit natural charge separation.

Quantum confinement affects band gaps and offsets.

Charge redistribution occurs at specific interfaces.

Abstract

We performed density-functional calculations to investigate the electronic structure of ZnO/GaN core/shell heterostructured nanowires (NWs) orientating along <0001> direction. The build-in electric filed arising from the charge redistribution at the {1-100} interfaces and the band offsets were revealed. ZnO-core/GaN-shell NWs rather than GaN-core/ZnO-shell ones were predicted to exhibit natural charge spatial separation behaviors, which are understandable in terms of an effective mass model. The effects of quantum confinement on the band gaps and band offsets were also discussed.