PNNL

Abstract

The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The structure of the interface is reported for several configurations. It is found in some cases that the Aluminum (111) surface can relax in a nearly ideal registry with graphene, resulting in a remarkably continuous interface structure. The Kubo-Greenwood formula and space-projected conductivity were employed to study electronic conduction in aluminum single- and double-layer graphene-aluminum composite models. The electronic density of states at the Fermi level is enhanced by the graphene for certain aluminum-graphene interfaces, thus, improving electronic conductivity. In double-layer graphene composites, conductivity varies non-monotonically with temperature, showing an increasing trend between 300-400 K at short aluminum-graphene distances, unlike the consistent decrease in single-layer composites.