Ab initio investigation of the adsorption properties of molecules on MoS2 pristine and with sulfur vacancy
Natan M. Regis, Juarez L. F. Da Silva, Matheus P. Lima
Topics & Concepts
MonolayerMaterials scienceChemical physicsAdsorptionVacancy defectMoleculeBand gapAb initioDensity functional theoryWork functionSulfurNanotechnologyComputational chemistryCrystallographyPhysical chemistryChemistryOrganic chemistryLayer (electronics)OptoelectronicsMetallurgy2D Materials and ApplicationsMXene and MAX Phase MaterialsChalcogenide Semiconductor Thin Films