Symmetry-guided data-driven discovery of native quantum defects in two-dimensional materials

TL;DR

This paper introduces a symmetry-guided, data-driven workflow to identify and evaluate native quantum defects in 2D materials, highlighting antisite defects in PTMCs as promising quantum defect platforms for quantum technologies.

Contribution

It develops a comprehensive symmetry-based method combined with high-throughput computations to discover and analyze quantum defects in 2D materials, expanding the known defect landscape.

Findings

Antisite defects in diverse 2D hosts are promising quantum defects.

16 antisites in PTMCs are identified as key quantum defect platforms.

High-throughput calculations estimate their magneto-optical properties.

Abstract

Drawing on their atomically thin structure, two-dimensional (2D) materials present a groundbreaking avenue for the precision fabrication and systematic manipulation of quantum defects. Through a method grounded in site-symmetry principles, we devise a comprehensive workflow to pinpoint potential native quantum defects across the entire spectrum of known binary 2D materials. Leveraging both symmetry principles and data-driven approaches markedly enhances the identification of spin defects exhibiting triplet ground states. This advancement is pivotal in discovering NV-like quantum defects in 2D materials, which are instrumental in facilitating a set of quantum functionalities. For discerning the multifaceted functionalities of these quantum defect candidates, their magneto-optical properties are comprehensively estimated using high-throughput computations. Our findings underscore that antisite defects in diverse hosts emerge as prospective quantum defects of significance. Crucially, based on our research, we advocate that the 16 antisites present in post-transition metal monochalcogenides (PTMCs) stand out as a prominent 2D-material-based quantum defect platforms, by their precise defect levels, optimal magneto-optical attributes, and the readily accessible nature of their host materials. This work substantially broadens the repertoire of quantum defects within the 2D material landscape, presenting profound implications for the advancement of quantum information science and technologies.