Tuning the Electronic Properties of Graphene Oxide Nanoribbons Through Different Oxygen Doping Configurations

摘要

The electronic properties of armchair graphene oxide nanoribbons (AGONRs) with different doped oxygen configurations are studied based on density functional theory using first principle calculations. The electronic properties of the AGONRs are tuned by different oxygen configurations for top edges, center, bottom edges and fifth width. The AGONRs for top-edge O doping configuration are indirect band gap semiconductors with an energy gap of 1.268 eV involving hybridization among C-2p and O-2s, 2p electrons and electrical conductivity of oxygen atoms. The center and bottom edges are direct band gap semiconductors with 1.317 eV and 1.151 eV, respectively. The valence band is contributed from C-2p, O-2p and H-1s for top-edge O doping. The electronic properties of AGONRs are changed due to localization in -2.94 eV of O-2p states. The center O-doped AGONRs are n-type semiconductors with Fermi levels near the conduction band bottom. This is due to hybridization among C-2s, 2p and O-2p electrons. However, bottom-edge O-doped AGONRs are p-type semiconductors, due to the electrical conductivity of oxygen atoms. The fifth-width O-doped AGONRs are indirect band gap semiconductors with an energy gap of 0.375 eV. The projected density of states shows that the localization and hybridization between C-2s, 2p, O-2p and H-1s electronic states are rising in the conduction band and valence band from the projected density of states. The localization is induced by O-2p electronic states at a Fermi level.