Tuning the binding energy of excitons in the MoS<sub>2</sub> monolayer by molecular functionalization and defective engineering
Kangli Wang, Beate Paulus
Abstract
Using the DFT-GW-BSE method, we analyze how the electronic band gap, optical absorption spectrum and exciton binding energy of the MoS<sub>2</sub> monolayer are influenced by NO and C<sub>3</sub>H<sub>3</sub>N<sub>3</sub> molecules and S-defects.
Topics & Concepts
MonolayerExcitonSurface modificationMoleculeChemical physicsBand gapBinding energyWork functionDopingAdsorptionMaterials scienceChemistryComputational chemistryMolecular physicsNanotechnologyAtomic physicsOptoelectronicsCondensed matter physicsPhysical chemistryLayer (electronics)PhysicsOrganic chemistry2D Materials and ApplicationsPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin Films