Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons
Author
Sarikavak-Lisesivdin, B.
Lisesivdin, S. B.
Özbay, Ekmel
Date
2012Source Title
Molecular Physics
Print ISSN
0026-8976
Publisher
Taylor and Francis
Volume
110
Issue
18
Pages
2295 - 2300
Language
English
Type
ArticleItem Usage Stats
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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 89.6meV) direct or indirect band gaps. These results may present an additional way to produce tunable band gaps in
AGNRs.
Keywords
DopingPassivation
Ruthenium
Termination
Ab initio study
Armchair graphene nanoribbons
Density of state
Electronic band structure
First principles method
Formation energies
Indirect band gap
Quasi-one-dimensional
Ru-doping
termination
Tunable Band-gap
Binding energy
Doping
Energy gap
Graphene
Lithium compounds
Nanostructures
Passivation
Ruthenium
Electronic properties