Electronic Properties of Graphene/hBN Heterostructures with in-Plane Displacement |
| A.P. Durajski, A.E. Auguścik
Institute of Physics, Częstochowa University of Technology, al. Armii Krajowej 19, 42-200 Częstochowa, Poland |
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| Graphene has very good electronic properties, however, it is challenging to make it into nanoelectronic devices. A substrate can be introduced to solve this problem, whereby, this can open up the electronic bandgap, thereby increasing the usability of graphene for numerous potential applications in novel devices. In this paper, we perform first-principles calculations for heterostructures composed of monolayer graphene and hexagonal boron nitride (hBN). We examine the influence of mutual in-plane displacement of graphene and hBN layers on the electronic properties of the whole system. The horizontal shift by a multiple of half the carbon-carbon bond length indicates that configuration with one C atom situated over the B atom and the other C atom over the hollow site of hBN is energetically most favorable. Moreover, we observed explicitly the bandgap opening in graphene/hBN systems to roughly 64 meV for the configuration with one C atom above B atom and the other C atom above N atom which provides theoretical direction for further experimental verification. |
DOI:10.12693/APhysPolA.138.136 topics: graphene/hBN heterostructure, electronic properties, DFT calculations |