Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons |
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| Authors: | B Sarikavak-Lisesivdin SB Lisesivdin E Ozbay |
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| Institution: | 1. Department of Physics, Faculty of Science , Gazi University , 06500 TeknikokullarAnkara , Turkey beyzas@gazi.edu.tr;3. Department of Physics, Faculty of Science , Gazi University , 06500 TeknikokullarAnkara , Turkey;4. Bilkent University, Nanotechnology Research Center , 06800 Bilkent , Turkey;5. Department of Physics, Department of Electrical and Electronics Engineering , Bilkent University , 06800 Bilkent , Turkey |
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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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| Keywords: | ruthenium doping termination passivation |
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