Ab initio Calculations of Epitaxial Graphene Layer on Transition Metal Substrates

• Main Authors: Hung-Yu Yeh, 葉紘宇
• Other Authors: Guang-Yu Guo
• Format: Others
• Language: en_US
• Published: 2009
• Online Access: http://ndltd.ncl.edu.tw/handle/31209865600491282848

碩士 === 國立臺灣大學 === 物理研究所 === 97 === Graphene has recently been investigated because of its fascinating electronic properties, and show great promise for electronic device. The primary methods for producing graphene are micromechanical cleavage of graphite and epitaxial growth. In this study, epitaxial graphene on metal substrate Ru(0001), Ni(111) and Ir(111) were studied by density functional theory (DFT) calculations. The interaction between graphene and substrate was investigated. The spliting of epitaxial graphene band result from spin-orbit coupling was also investigated. We find that the first epitaxial graphene layer on the pure Ru(0001), Ni(111) and Ir(111) are significantly influenced by substrates. Thus, its electronic properties differ significantly from that of the isolated graphene sheet. The quasifreestanding graphene which displays a linear Dirac cone with the Dirac point shifted slightly from the Fermi level could be produced in two ways. One is intercalating one layer Au between graphene and Ni(111) substrate; the other is plating second graphene layer on Ru(0001). After considering spin-orbit coupling, the spliting of quasifreestanding graphene linear band is about same with the spliting of isolated graphene.