Intriguing electronic, optical and photocatalytic performance of BSe, M<sub>2</sub>CO<sub>2</sub>monolayers and BSe–M<sub>2</sub>CO<sub>2</sub>(M = Ti, Zr, Hf) van der Waals heterostructures
M. Munawar, M. Idrees, Iftikhar Ahmad, H. U. Din, B. Amin
Abstract
Using density functional theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M 2 CO 2 (M = Ti, Zr, Hf) monolayers and their corresponding BSe–M 2 CO 2 (M = Ti, Zr, Hf) van der Waals heterostructures.
Topics & Concepts
HeterojunctionMaterials scienceDensity functional theoryBand gapvan der Waals forceDirect and indirect band gapsMonolayerElectronic structureExcitonElectronic band structureAbsorption edgeCondensed matter physicsMolecular physicsChemistryOptoelectronicsComputational chemistryNanotechnologyPhysicsMoleculeOrganic chemistry2D Materials and ApplicationsMXene and MAX Phase MaterialsBoron and Carbon Nanomaterials Research