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

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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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Published Version (Please cite this version)