Electronic structure, strain effects and transport property of armchair graphene nanoribbon with variously possible edge oxidation

Abstract

Graphene and related 1D structures have been investigated intensely so far. Here, to consider expanding their potential applications and explore their more underlying physics, we construct armchair graphene nanoribbon models with variously possible edge oxidation, and their geometrical stability, electronic properties, carrier mobility, strain effect, and device properties of are studied systematically, based on the first-principles method. The calculated edge formation energy and molecular dynamics simulations show that these ribbons are quite stable, and the calculated Gibbs free energy suggests that they likely exist in different O-atom concentration environment. Different oxidation leads to different hybridization subbands, making rich and versatile electronic structures, in particular causing various differences in the band gap for ribbons. Large carrier mobility and significant carrier polarization are predicted as well. Under applied strain conditions, some ribbons exhibit flexibly tunable band gaps and the transition of electronic phases, which promises a potential application for developing nanoscale mechanical switches reversibly working between different electronic phases. In addition, the edge oxidation can improve the related ribbon device behavior, such as producing significant negative differential resistance effects. Therefore, the structures proposed here might have important potential applications for developing future on-demand nano devices.