Effect of Electron Qubit on Quantum and Magnetic Properties of MoS₂ Monolayer

Among numerous materials investigated for quantum computing applications, the 2D semiconductor molybdenum disulfide (MoS<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf>) has demonstrated remarkable potential due to its unique electronic structure and tunable electronic and electrical properties. Defect engineering in this material, particularly the controlled introduction of sulfur vacancies, offers a promising route for realizing solid-state qubits with atomically localized spin and charge states. In this study, we present a comprehensive theoretical investigation of the impact of sulfur vacancies on the electronic and magnetic properties of monolayer MoS<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf>. Utilizing first-principles calculations based on non-collinear density functional theory (DFT), we analyze how the presence of vacancies and variations in electronic population affect the band structure, Fermi level position, and spin polarization. Our calculations reveal that sulfur vacancies lead to the formation of mid-gap states, giving rise to localized magnetic moments that can be modulated by the charge state of the system. Specifically, odd electron counts result in spin-polarized ground states, enabling quantum information encoding in these materials. Additionally, we compute the spatial distribution of magnetic moments, their distribution within the atomic geometry, and electronic structure variations under different charging conditions, providing crucial insights into the electronic stability of defect-induced qubit states. Our findings highlight the potential of 2D ${MoS}_{2}$ monolayers as platforms for electrically and magnetically addressable qubits, paving the way for future experimental advancements in quantum computing and defectbased sensing technologies.