Bond reconstruction and vacancy clustering in monolayer silicon carbide from first principles

Abstract

Bond reconstruction in vacancy-related structures affects their formation energies, symmetries, and electronic and optical properties. Using density functional theory, we investigate bond reconstruction mechanisms of monovacancies and vacancy aggregates in monolayer silicon carbide. Multiple bond descriptors reveal that isolated monovacancies undergo both in-plane reconstruction and out-of-plane distortion, which together shape their stability and electronic structure. For compact vacancy aggregates, we show that bond reconstruction acts as a key stabilization mechanism. However, in carbon monovacancy, reconstruction suppresses optical activity. In contrast, a highly stable aggregate composed of three carbon vacancies surrounding a silicon vacancy emerges as a promising infrared color-center candidate, combining a triplet ground state with a favorable Debye-Waller factor of the emission. These results highlight the role of bond reconstruction in defining the quantum properties of vacancy defects in two-dimensional silicon carbide.