First-principles study of the interaction and charge transfer between graphene and metals

Abstract

Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density functional theory. The bonding of graphene to Al, Ag, Cu, Au and Pt(111) surfaces is so weak that its unique "ultrarelativistic" electronic structure is preserved. The interaction does, however, lead to a charge transfer that shifts the Fermi level by up to 0.5 eV with respect to the conical points. The crossover from p-type to n-type doping occurs for a metal with a work function ~5.4 eV, a value much larger than the work function of free-standing graphene, 4.5 eV. We develop a simple analytical model that describes the Fermi level shift in graphene in terms of the metal substrate work function. Graphene interacts with and binds more strongly to Co, Ni, Pd and Ti. This chemisorption involves hybridization between graphene $p_z$-states and metal d-states that opens a band gap in graphene. The graphene work function is as a result reduced considerably. In a current-in-plane device geometry this should lead to n-type doping of graphene.

12 pages, 9 figures

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• The epitaxial-graphene/graphene-oxide junction, an essential step towards epitaxial graphene electronics
• Shot Noise in Ballistic Graphene
• Theoretical prediction of perfect spin filtering at interfaces between close-packed surfaces of Ni or Co and graphite or graphene
• Conductance of p-n-p graphene structures with 'air-bridge' top gates
• Electrostatic interactions between graphene layers and their environment
• Tailoring Graphene with Metals on Top
• Effect of disorder on a graphene p-n junction
• Effective contact model for transport through weakly-doped graphene
• Transport through normal metal - graphene contacts
• Quantum resistance metrology in graphene
• Transfer Characteristics in Graphene Field-Effect Transistors with Co Contacts

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