Toward the Identification of Atomic Defects in Hexagonal Boron Nitride: X-Ray Photoelectron Spectroscopy and First-Principles Calculations

TL;DR

This study combines X-ray photoelectron spectroscopy and first-principles calculations to identify atomic defects in hexagonal boron nitride responsible for quantum emission, advancing understanding of defect structures for quantum technologies.

Contribution

It introduces a combined experimental and computational approach to pinpoint specific atomic defects in hBN linked to quantum emission.

Findings

Deconvolution of XPS spectra identified defect signatures.

DFT calculations assigned defects such as $N_{B}V_{N}$ and $V_{N}$.

The study clarifies the atomic nature of defects in hBN related to quantum emission.

Abstract

Defects in hexagonal boron nitride (hBN) exhibit single-photon emission (SPE) and are thus attracting broad interest as platforms for quantum information and spintronic applications. However, the atomic structure and the specific impact of the local environment on the defect physical properties remain elusive. Here we articulate X-ray photoelectron spectroscopy (XPS) and first-principles calculations to discern the experimentally-observed point defects responsible for the quantum emission observed in hBN. XPS measurements show a broad band, which was deconvolved and then assigned to $N_{B}V_{N}$, $V_{N}$, $C_{B}$, $C_{B}V_{N}$, and $O_{2B}V_{N}$ defect structures using Density Functional Theory (DFT) core-level binding energy (BE) calculations.