Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons

Date
2012
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Source Title
Molecular Physics
Print ISSN
0026-8976
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Publisher
Taylor and Francis
Volume
110
Issue
18
Pages
2295 - 2300
Language
English
Type
Article
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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.

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Keywords
Doping, Passivation, 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
Citation
Published Version (Please cite this version)