BAND STRUCTURE OF THE LAYERED GRAPHENE–ZnO, GRAPHENE–ZnS HETEROSYSTEMS: QUANTUM-MECHANICAL SIMULATION

Graphene has semiconductor properties in several layers structures (heterostructure). Zinc oxide/graphene (ZnO/graphene) and zinc sulfide/graphene (ZnS/graphene) have been studied by quantum-mechanical simulation using the VASP software. The structural properties of a typical layered material (black phosphorus) have been simulated by different electron density functionals. Thus, the DFT electron density functional implemented in the VASP software was chosen to take into account the Van der Waals forces. Interlayer distances have been determined to study systems by a suitable electron density functional (DFT-D2). The distance is 3.1 Å for black phosphorus, 3.16 Å (ZnO/graphene) and 3.45 Å (ZnS/graphene) for heterostructures. Energy band structures have been calculated. Thus, the influence of a zinc-containing material on the graphene energy band structure has been registered. A band gap has been observed in ZnS/graphene (0.35 eV), but it is absent in ZnO/graphene. Taking into account that the DFT method underestimates the band gap width, this value may be larger in experimental works.

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