Effects of Cu intercalation on the graphene/Ni(111) surface: Density-functional calculations
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- Title
- Effects of Cu intercalation on the graphene/Ni(111) surface: Density-functional calculations
- Authors
- Kwon, SG; Kang, MH
- Date Issued
- 2012-08
- Publisher
- KOREAN PHYSICAL SOC
- Abstract
- The Cu-intercalated graphene/Ni(111) surface has been studied by using density-functional theory calculations. We find that (1) the intercalation-induced decoupling between graphene and the Ni(111) substrate begins sharply at a Cu coverage of about 0.75 ML, (2) at the optimal Cu coverage of 1 ML, graphene recovers an almost ideal Dirac-cone band structure with no band gap, and (3) the Dirac point is located at 0.17 eV below the Fermi level, indicating a small charge transfer from the substrate. Cu thus plays essentially the same role as Au in realizing quasi-free-standing graphene by intercalation. Our charge character analysis shows that the Dirac-cone bands near the Fermi level reveal a weakening of their pi character when crossing the Ni d bands, suggesting that the resulting low Dirac-cone intensity could possibly be the origin of the recent photoemission report of a relatively large band gap of 0.18 eV.
- Keywords
- Graphene; Cu intercalation; Ni(111); Density-functional calculations; AUGMENTED-WAVE METHOD; NI(111); TRANSISTORS; TRANSPORT; SYSTEMS; PHASE; GAS
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/15996
- DOI
- 10.3938/jkps.61.589
- ISSN
- 0374-4884
- Article Type
- Article
- Citation
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY, vol. 61, no. 4, page. 589 - 593, 2012-08
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