High carrier mobility ZrSSe/SnX (X=S, Se, S2, Se2) vdW heterostructures for photocatalytic overall water splitting: A first-principles study
Zeeshan Tariq, Sajid Ur Rehman, Faheem K. Butt, Xiaoming Zhang, Chuanbo Li
Topics & Concepts
HeterojunctionDensity functional theoryvan der Waals forcePhotocatalysisWater splittingElectron mobilityAb initioBand gapHybrid functionalCharge carrierMaterials sciencePhotocatalytic water splittingVisible spectrumAb initio quantum chemistry methodsChemical physicsOptoelectronicsChemistryComputational chemistryCatalysisMoleculeOrganic chemistryBiochemistry2D Materials and ApplicationsMXene and MAX Phase MaterialsAdvanced Photocatalysis Techniques