Density functional theory study of substitutional oxygen in diamond

TL;DR

This study uses density functional theory to investigate substitutional oxygen in diamond, revealing its stable configurations, electronic properties, and potential as a donor or acceptor level depending on Fermi level positioning.

Contribution

It provides the first ab initio analysis of substitutional oxygen in diamond, detailing its stability, electronic structure, and hyperfine interactions, and clarifies its role as a donor or acceptor.

Findings

Substitutional oxygen with C$_{2v}$ symmetry and S=1 is the ground state.

Oxygen can act as a donor or acceptor depending on Fermi level.

The study offers detailed electronic and hyperfine interaction data.

Abstract

A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR centres have been theoretically and experimentally assigned the model made up from complex of substitutional nitrogen and substitutional oxygen as nearest neighbours. We present ab initio calculations of substitutional oxygen in diamond in terms of stability, electronic structures, geometry and hyperfine interaction and show that substitutional oxygen with C$_{2v}\,$, $S=1$ is the ground state configuration. We find that oxygen produces either a donor or acceptor level depending on the position of the Fermi level.