In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors
Jannatul Mawwa, Siraj Ud Daula Shamim, Shamima Khanom, Md. Kamal Hossain, Farid Ahmed
Abstract
DFT methods were used to study the surface geometry of in-plane 2D graphene/BN heterostructures and their effects on the adsorption properties.
Topics & Concepts
GrapheneHOMO/LUMOAdsorptionMaterials scienceDensity functional theoryFermi levelHeterojunctionNatural bond orbitalMoleculeWork functionBand gapDensity of statesBoron nitrideChemical physicsMulliken population analysisHeteroatomComputational chemistryNanotechnologyChemistryPhysical chemistryCondensed matter physicsOrganic chemistryOptoelectronicsElectronPhysicsLayer (electronics)Quantum mechanicsRing (chemistry)Graphene research and applications2D Materials and ApplicationsBoron and Carbon Nanomaterials Research