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

Creative Commons License

Sarikavak-Lisesivdin B., Lisesivdin S. B., Ozbay E.

MOLECULAR PHYSICS, cilt.110, sa.18, ss.2295-2300, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 110 Sayı: 18
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1080/00268976.2012.678905
  • Dergi Adı: MOLECULAR PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2295-2300
  • Anahtar Kelimeler: ruthenium, doping, termination, passivation, ELECTRONIC-PROPERTIES, EDGES, FILMS
  • Gazi Üniversitesi Adresli: Evet

Özet

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.