Effect of oxidation of graphene nanoribbons on electronic and magnetic properties

Author: Owens, Frank¹

Source: Molecular Physics, Volume 106, Numbers 21-23, November 2008 , pp. 2441-2443(3)

Publisher: Taylor and Francis Ltd

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Abstract:

The electronic properties, band gap and ionization potential as well as the energies of the singlet and triplet states of zigzag and armchair graphene nanoribbons are calculated as a function of the number of oxygen atoms on the ribbon employing density functional theory at B3LYP/6-31G* level. The calculated band gaps indicate that both structures are semiconducting. The band gap of the armchair ribbons initially decreases followed by an increase with oxygen number. For zigzag ribbons the band gap decreases with increasing oxygen number whereas the ionization potential increases with oxygen content. In both armchair and zigzag ribbons the ionization potential shows a gradual increase with the number of oxygen atoms. Some of the oxygenated ribbons calculated have triplet ground states and have the density of states at the Fermi level for spin down greater than spin up suggesting the possibility they may be ferromagnetic semiconductors.

Keywords: oxidised grapheme; band gap; semiconducting; ionization potential; ferromagnetism

Document Type: Research article

DOI: 10.1080/00268970802541186

Affiliations: 1: Department of Physics, Hunter College, New York, 10021 NY, USA

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