A first-principles study of electronic structure and photocatalytic performance of GaN–MX<sub>2</sub> (M = Mo, W; X= S, Se) van der Waals heterostructures
Fawad Khan, M. Idrees, Chuong V. Nguyen, Iftikhar Ahmad, B. Amin
Abstract
having type-I. The photocatalytic behavior of these systems, based on Bader charge analysis, work function and valence and conduction band edge potentials, shows that these heterostructures are energetically favorable for water splitting.
Topics & Concepts
Heterojunctionvan der Waals forceSemiconductorDensity functional theoryMaterials scienceValence (chemistry)Band gapCondensed matter physicsHybrid functionalValence bandConduction bandOptoelectronicsNanotechnologyChemistryComputational chemistryPhysicsMoleculeQuantum mechanicsElectronOrganic chemistry2D Materials and ApplicationsMXene and MAX Phase MaterialsGraphene research and applications