Project 2–7: Graphene Chemistry for Electronics Applications

Principal Investigator: Evan Reed (Stanford University)

Graphene, a form of carbon that consists of a single graphite layer, has come into prominence as a material with novel electronic properties. Because graphene sheets are only one atom thick, current flow is restricted to two dimensions. This opens up several interesting possibilities for applications in advanced electronic devices.

AHPCRC has recently entered the field of graphene research in the form of quantum atomistic simulation studies of hydrogen adsorption (surface adhesion) on graphene for electronics and other applications. Evan Reed is determining thermodynamically stable states of hydrogen adsorbed on graphene edges and defects and exploring the chemical changes associated with high-temperature processing and annealing. He is using a combination of quantum-based computational tools, including density functional theory (DFT) and the self-consistent charge density-functional tight-binding method (SCC-DFTB). The electronic states in graphene extend over a large area, presenting a computational challenge that will be addressed during the course of this research.