Substrate Effects on Spin Defects in Two-Dimensional Hexagonal Boron Nitride

Two-dimensional (2D) hexagonal boron nitride (hBN) is a single atom thick wide band gap semiconductor with high thermal conductivity and chemical stability. Negatively charged boron vacancies (V_B^-) in hBN have recently emerged as a promising platform for quantum sensing and quantum information science applications, owing to their long spin coherence times even at room temperature. Here, we investigate electronic structure properties of V_B^- in 2D hBN on top of solid-state substrates using density functional theory calculations and <i>ab initio </i>molecular dynamics simulations. By using substrates ranging from metals (e.g., copper) to insulators (e.g., silica), we discuss how the substrates and their surface chemistry can greatly impact the electronic and mechanical stability of V_B^-. Our results suggest ways to control the spin defect properties for 2D materials using substrate engineering and surface modification.