Volodymyr Karpan

Doping Graphene with Metal Contacts

Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au, and Pt, while preserving its unique electronic structure, can still shift the Fermi level with respect to the conical point by approximately 0.5 eV. At equilibrium separations, the crossover from p-type to n-type doping occurs for a metal work function of approximately 5.4 eV, a value much larger than the graphene work function of 4.5 eV. The numerical results for the Fermi level shift in graphene are described very well by a simple analytical model which characterizes the metal solely in terms of its work function, greatly extending their applicability.

Graphite and graphene as perfect spin filters

Based upon the observations (i) that their in-plane lattice constants match almost perfectly and (ii) that their electronic structures overlap in reciprocal space for one spin direction only, we predict perfect spin filtering for interfaces between graphite and (111) fcc or (0001) hcp Ni or Co. The spin filtering is quite insensitive to roughness and disorder. The formation of a chemical bond between graphite and the open d-shell transition metals that might complicate or even prevent spin injection into a single graphene sheet can be simply prevented by dusting Ni or Co with one or a few monolayers of Cu while still preserving the ideal spin-injection property.

Theoretical prediction of perfect spin filtering at interfaces between close-packed surfaces of Ni or Co and graphite or graphene

The in-plane lattice constants of close-packed planes of fcc and hcp Ni and Co match that of graphite almost perfectly so that they share a common two-dimensional reciprocal space. Their electronic structures are such that they overlap in this reciprocal space for one spin direction only allowing us to predict perfect spin filtering for interfaces between graphite and (111) fcc or (0001) hcp Ni or Co. First-principles calculations of the scattering matrix show that the spin filtering is quite insensitive to amounts of interface roughness and disorder which drastically influence the spin-filtering properties of conventional magnetic tunnel junctions or interfaces between transition metals and semiconductors. When a single graphene sheet is adsorbed on these open d-shell transition-metal surfaces, its characteristic electronic structure, with topological singularities at the K points in the two-dimensional Brillouin zone, is destroyed by the chemical bonding. Because graphene bonds only weakly to Cu which has no states at the Fermi energy at the K point for either spin, the electronic structure of graphene can be restored by dusting Ni or Co with one or a few monolayers of Cu while still preserving the ideal spin-injection property.

Ni(111)|graphene|h-BN junctions as ideal spin injectors

Deposition of graphene on top of hexagonal boron nitride (h-BN) was very recently demonstrated, while graphene is now routinely grown on Ni. Because the in-plane lattice constants of graphite, h-BN, graphitelike BC 2 N, and of the close-packed surfaces of Co, Ni, and Cu match almost perfectly, it should be possible to prepare ideal interfaces between these materials which are, respectively, a semimetal, an insulator, a semiconductor, and ferromagnetic and nonmagnetic metals. Using parameter-free energy minimization and electronic transport calculations, we show how h-BN can be combined with the perfect spin filtering property of Ni|graphite and Co|graphite interfaces to make perfect tunnel junctions or ideal spin injectors with any desired resistance-area product.

Influence of roughness and disorder on tunneling magnetoresistance

A systematic, quantitative study of the effect of interface roughness and disorder on the magnetoresistance of FeCo|vacuum|FeCo magnetic tunnel junctions is presented based upon parameter-free electronic structure calculations. Surface roughness is found to have a very strong effect on the spin-polarized transport while that of disorder in the leads (leads consisting of a substitutional alloy) is weaker but still sufficient to suppress the huge tunneling magnetoresistance (TMR) predicted for ideal systems.