Vacancy-related color centers in twodimensional silicon carbide monolayers

TL;DR

This paper uses density functional theory to characterize vacancy defects in 2D silicon carbide, identifying their potential for quantum emission and sensing applications based on their magnetic and optical properties.

Contribution

It provides detailed theoretical analysis of vacancy defects in 2D-SiC, highlighting their magneto-optical properties and potential as quantum emitters and sensors.

Findings

Negatively charged carbon antisite-vacancy defect is a promising near-infrared single-photon emitter.

Neutral carbon-vacancy defect could be used for quantum sensing with broad visible emission.

Hyperfine tensors and optical excited states are characterized for key defects.

Abstract

Basic vacancy defects in twodimensional silicon carbide (2D-SiC) are examined by means of density functional theory calculations to explore their magneto-optical properties as well as their potential in quantum technologies. In particular, the characteristic hyperfine tensors and optical excited states of carbon-vacancy, silicon-vacancy, and carbon antisite-vacancy pair defects in 2D-SiC are determined that are the key fingerprints of these defects that may be observed in electron paramagnetic resonance and photoluminescence experiments, respectively. Besides the fundamental characterization of the most basic native defects, we show that the negatively charged carbon antisite-vacancy defect is a promising candidate for realizing a near-infrared single-photon quantum emitter with spin doublet ground state, where the negative charge state may be provided by nitrogen doping of 2D-SiC. We find that the neutral carbon-vacancy with spin triplet ground state might be used for quantum sensing with a broad emission in the visible.