Theory of the CH S- Defect in MoS 2 Confirming the Origin of the Quantum Emission
The study used Density Functional Theory (DFT) to theoretically describe a negatively charged CH−S defect in MoS2 across four different configurations: monolayer, bilayer, and heterostructures. The results confirmed that while the local atomic geometry is stable, the surrounding environment strongly dictates key optical properties like zero-phonon line energy, photoluminescence lineshape (phonon sideband), and radiative lifetime. The MoS2/hBN heterostructure model best matched experimental photoluminescence data, confirming this defect as a source of localized quantum emission in MoS2.