Modulating the electronic structures and potential applications of Zr2CO2/MSe2 (M = Mo, W) heterostructures by different stacking modes: A density functional theory calculation
Xuewen Xu, Xiaoyi Wu, Zengrui Tian, Minghui Zhang, Lanlan Li, Jun Zhang
Topics & Concepts
StackingDensity functional theoryHeterojunctionMonolayerMaterials scienceBand gapCondensed matter physicsBilayerElectronic structureElectronic band structurevan der Waals forceDirect and indirect band gapsChemistryMolecular physicsOptoelectronicsComputational chemistryNanotechnologyPhysicsMoleculeBiochemistryMembraneOrganic chemistryMXene and MAX Phase Materials2D Materials and ApplicationsGraphene research and applications