F.J. Himpsel, T.A. Jung, et al.
Surface Review and Letters
The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theory (DFT). Our study shows that O-passivation results in a rich geometrical environment which in turn determines the electronic and magnetic properties of the AGNR. For planar systems, a degenerate magnetic ground state, arising from emptying of O lone-pair electrons, is reported. DFT predicts ribbons with ferromagnetic coupling to be metallic, whereas antiferromagnetically coupled ribbons present three band gap families: one metallic and two semiconducting. Unlike hydrogen-functionalized AGNRs, the oxygen-functionalized ribbons can attain a lower energy configuration by adopting a nonplanar geometry. The nonplanar structures are nonmagnetic and show three semiconducting families of band gap behavior. Quasiparticle corrections to the DFT results predict a widening of the band gaps for all planar and nonplanar semiconducting systems. This suggests that oxygen functionalization could be used to manipulate the electronic structures of AGNRs. © 2013 American Physical Society.
F.J. Himpsel, T.A. Jung, et al.
Surface Review and Letters
L.K. Wang, A. Acovic, et al.
MRS Spring Meeting 1993
T.N. Morgan
Semiconductor Science and Technology
Ronald Troutman
Synthetic Metals