Density functional theory-based quantum-computational analysis on the strain-assisted electronic and photocatalytic properties of BX-MSSe (X = P, As and M = Mo, W) heterostructures
Fawad Khan, Iftikhar Ahmad, B. Amin, M. Idrees, Sheraz Ahmad, Tabassum Nasir, M. Ilyas, Nabeela Shehzeen
Topics & Concepts
HeterojunctionStackingDensity functional theoryPhotocatalysisBand gapPhotocatalytic water splittingWater splittingMaterials scienceValence (chemistry)OptoelectronicsDirect and indirect band gapsChemistryCondensed matter physicsComputational chemistryPhysicsBiochemistryCatalysisOrganic chemistry2D Materials and ApplicationsMXene and MAX Phase MaterialsBoron and Carbon Nanomaterials Research