Analysis of vacancy-induced amorphization of single-layer graphene

Abstract

We report results of a systematic molecular-dynamics study on the vacancy-induced amorphization of single-layer graphene. An inserted vacancy concentration between 5% and 10% marks the onset of the amorphization transition. The computed amorphized configurations are in agreement with recent experimental observations. We find that the transition becomes less abrupt with vacancy concentration as the temperature increases and determine the surface roughness of the defective graphene as a function of vacancy concentration. We also find that the electronic density of states of vacancy-amorphized graphene is characterized by introduction of localized states near the Fermi level of perfect single-layer graphene.