First-Principles Calculation Study of Epitaxial Graphene Layer on 4H-SiC (0001) Surface

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  • Ishii Junko
    Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology National Institute of Technology, Kitakyushu College
  • Matsushima Shigenori
    National Institute of Technology, Kitakyushu College
  • Nakamura Hiroyuki
    National Institute of Technology, Kitakyushu College
  • Ikari Tomonori
    National Institute of Technology, Ube College
  • Naitoh Masamichi
    Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology

Abstract

We performed first-principles energy-band calculations based on the generalized gradient approximation (GGA) in the Perdew-Burke-Ernzerhof (PBE) functional to determine the electronic structure of the graphene/SiC (0001) interface with a √3 × √3 SiC periodicity. In the calculations, a structural model of graphene on a 4H-SiC substrate was constructed using a slab that contained four bilayers with dangling bonds terminated by hydrogen on the another surface of the slab. It is well known that the GGA method tends to overestimate the graphene layer spacing (GLS) when compared with experimental values reported previously. We included van der Waals interactions in the present calculations with the PBE-GGA exchange-correlation functional using the Grimme and Tkatchenko-Scheffler methods. The former scheme was observed to well reproduce the experimental value of the GLS compared with the latter one. Finally, the influence of Si and C vacancies on the electronic structure of the graphene/4H-SiC (0001) interface was investigated using these methods. [DOI: 10.1380/ejssnt.2016.107]

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