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Abstract
We investigate the effects of ruthenium (Ru) termination and Ru doping on the electronic properties of armchair graphene nanoribbons (AGNRs) using first-principles methods. The electronic band structures, geometries, density of states, binding energies, band gap information, and formation energies of related structures are calculated. It is well founded that the electronic properties of the investigated AGNRs are highly influenced by Ru termination and Ru doping. With Ru termination, metallic band structures with quasi-zero-dimensional, one-dimensional and quasi-one-dimensional density of states (DOS) behavior are obtained in addition to dominant one-dimensional behavior. In contrast to Ru termination, Ru doping introduces small but measurable (12.4 to 89.6 meV) direct or indirect band gaps. These results may present an additional way to produce tunable band gaps in AGNRs.
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Acknowledgements
This work is supported by the State Planning Organization of Turkey under grant No. 2011K120290, by the projects DPT-HAMIT, ESF-EPIGRAT, EU-N4E, and NATO-SET-181, and TUBITAK under project Nos. 107A004, 107A012, and 109E301. One of the authors (E.O.) also acknowledges partial support from the Turkish Academy of Sciences. We kindly thank Dr. Pankaj Srivastava from the Indian Institute of Information Technology and Management for the fruitful discussion.