Atomic-scale model for the contact resistance of the nickel-graphene interface

Abstract

We perform first-principles calculations of electron transport across a nickel-graphene interface. Four different geometries are considered, where the contact area, graphene and nickel surface orientations, and the passivation of the terminating graphene edge are varied. We find covalent bond formation between the graphene layer and the nickel surface, in agreement with other theoretical studies. We calculate the energy-dependent electron transmission for the four systems and find that the systems have very similar edge contact resistance, independent of the contact area between nickel and graphene, and in excellent agreement with recent experimental data. A simple model where graphene is bonded with a metal surface shows that the results are generic for covalently bonded graphene, and the minimum attainable edge contact resistance is twice the ideal edge quantum contact resistance of graphene.

A review of selected topics in physics based modeling for tunnel field-effect transistors

“…A cutting-edge methodology in the modeling of van der Waals hetero-structures and vdW-TFETs is the employment of ab initio methods to calculate directly the transmission across the physical structures [174], which is a capability that has become available even in some popular, open-source programs such as Quantum Espresso and Siesta [166,175].…”

Hydrogenation and cleavage of the C-O bonds in the lignin model compound phenethyl phenyl ether over a nickel-based catalyst

“…Furthermore, the surface structure of the carbon was a graphene in which the  electrons were delocalized. Based on the close interaction between the carbon and nickel atoms, the  electrons in Pz orbitals of the carbon could become hybridized with the d electrons of the nickel, leading to an increase in the electron mobility [20][21][22], which may result in the nickel bearing a negative charge.…”

Electronic Transport Properties of Graphene Channel between Au Electrodes

“…As reported in the previous works [9,16], the current density is expected to depend on the contact area: In the case of Cu electrode [18], transmission spectra shift downward in energy with respect to the Fermi level due to the enhancement of electron transfer from the metal surface to the graphene with increasing the contact area. By the analogy with the Cu electrode, thus, the electron transfer from the graphene to the metal surface is expected to increase with increasing the contact area.…”

“…As well as the high contact resistivity, resistance has also been experimentally reported to depend on the metal species [9][10][11] and the process conditions [12]. Several theoretical studies reported geometries, electronic structures [13][14][15], and transport properties [16][17][18] of interfaces between graphene and metal surfaces. Although these theoretical works revealed that the * Corresponding author: jippo.hideyuki@jp.fujitsu.com transport properties depend on the detailed atomic arrangements of GNRs with a few nm width, little is known about the transport properties of GNRs with over 10 nm width.…”

“…A honeycomb network with atom thickness leads to a massless electron/hole around the Fermi level that allows the material to be applied to highspeed electronic devices in the post-silicon era. On the other hand, electronic properties of graphene are fragile when hybrid structures are formed with other foreign materials, such as insulating substrates [1][2][3][4][5][6][7][8] and metal electrodes [9][10][11][12][13][14][15][16][17][18], because the electron system of graphene is distributed normal to their atomic network that intrinsically forms interfaces with such foreign materials. This fragility of the electronic structure is a serious problem for realizing graphene-based electronic devices.…”