The atomic and electronic structures of Au-intercalated graphene buffer layer on SiC(0001) surface were investigated using first-principles calculations. The unique Dirac cone of the graphene near K point reappeared as the buffer layer was intercalated by Au atoms. Coherence interfaces were used to study the mismatch and strain at the interfaces. Our calculations showed that the strain at graphene/Au and Au/SiC(0001) interfaces also played a key role in the electronic structures. Futhermore, we found that at Au coverage of 3/8 ML, Au intercalation leads to strong n-type doping of graphene. At 9/8 ML, it exhibited weak p-type doping, meaning that graphene is not fully decoupled from substrate. The shift of Dirac point resulting from electronic doping is not only due to different electronegativities but also strains at the interfaces. Our calculated positions of Dirac points are consistent with those observed in the ARPES experiment [Isabella Gierz et al., Phys. Rev. B 81, 235408 (2010).].
| Identifer | oai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0214111-140556 |
| Date | 14 February 2011 |
| Creators | Lin, Wen-huan |
| Contributors | Wan-Sheng Su, Wang-Chi Yeh, Feng-Chuan Chuang, Chien-Cheng Kuo |
| Publisher | NSYSU |
| Source Sets | NSYSU Electronic Thesis and Dissertation Archive |
| Language | Cholon |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0214111-140556 |
| Rights | withheld, Copyright information available at source archive |
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