First-principles study of graphene under c-HfO{sub 2}(111) layers: Electronic structures and transport properties

Journal Article · Mon Aug 22 00:00:00 EDT 2016 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4961112· OSTI ID:22590533

Kaneko, Tomoaki ^[1]; Ohno, Takahisa ^[1]

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1. Computational Materials Science Unit, National Institute for Materials Science (NIMS), Tsukuba, Ibaraki 305-0047 (Japan)

We investigated the electronic properties, stability, and transport of graphene under c-HfO{sub 2}(111) layers by performing first-principles calculations with special attention to the chemical bonding between graphene and HfO{sub 2} surfaces. When the interface of HfO{sub 2}/graphene is terminated by an O layer, the linear dispersion of graphene is preserved and the degradation of transport is suppressed. For other interface structures, HfO{sub 2} is tightly adsorbed on graphene and the transport is strictly limited. In terms of the stability of the interface structures, an O-terminated interface is preferable, which is achieved under an O-deficient condition.

• OSTI ID: 22590533
• Journal Information: Applied Physics Letters, Vol. 109, Issue 8; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CHEMICAL BONDS
DISPERSIONS
ELECTRONIC STRUCTURE
GRAPHENE
HAFNIUM OXIDES
INTERFACES
LAYERS
STABILITY
SURFACES