Charge-State Stability of Color Centers in Wide-Bandgap Semiconductors

TL;DR

This paper introduces an ab initio formalism based on density functional theory to accurately estimate charge-state decay rates of color centers like NV$^-$ in wide-bandgap semiconductors, aiding the development of quantum technologies.

Contribution

It presents a novel theoretical approach for predicting charge-state decay rates of color centers using density functional theory in thermal equilibrium.

Findings

Validated the formalism on NV$^-$ to NV$^0$ transition in diamond.

Provided quantitative estimates of charge-state decay rates.

Enhanced understanding of charge stability in quantum defect centers.

Abstract

The NV$^-$ color center in diamond has been extensively investigated for quantum sensing, computation, and communication applications. Nonetheless, charge-state decay from the NV$^-$ to its neutral counterpart the NV$^0$ detrimentally affects the robustness of the NV$^-$ center and remains to be fully overcome. In this work, we provide an $ab~initio$ formalism for accurately estimating the rate of charge-state decay of color centers in wide-bandgap semiconductors. Our formalism employs density functional theory calculations in the context of thermal equilibrium. We illustrate the method using the transition of NV$^-$ to NV$^0$ in the presence of substitutional N [see Z. Yuan $et~al$., PRR 2, 033263 (2020)].