Screened Coulomb Hybrid Density Functional Investigation of Oxygen Point Defects on ZnO Nanowires

TL;DR

This paper uses hybrid density functional theory to study how oxygen vacancies and adatoms affect the electronic and optical properties of ZnO nanowires, revealing defect-induced states and shape-dependent effects.

Contribution

It provides a detailed theoretical analysis of oxygen point defects on ZnO nanowires using hybrid density functional calculations, highlighting defect-induced electronic states.

Findings

Oxygen vacancies create a 0.7 eV band gap state.

Oxygen adatoms exhibit bulk-like electronic properties.

Shape influences defect-related physical properties.

Abstract

In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the exact exchange hybrid density functional theory calculations. A surface oxygen vacancy gives rise to appearance of a band gap state at almost 0.7 eV above the valence band of the both types of the nanowires while an oxygen adatom show bulk-like electronic properties. A shape dependence is also indicated by the calculated physical quantities of oxygen related point defects on ZnO nanowires.