Electronic properties of Li-doped zigzag graphene nanoribbons

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NARİN P., Kutlu E., Sarikavak-Lisesivdin B., Lisesivdin S. B., Ozbay E.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, cilt.84, ss.543-547, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 84
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1016/j.physe.2016.06.018
  • Dergi Adı: PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.543-547
  • Anahtar Kelimeler: Nanoribbon, Doping, Electronic properties, DFT, LITHIUM ADSORPTION, AB-INITIO, EDGE, 1ST-PRINCIPLES, DIFFUSION, GRAPHITE, RIBBONS
  • Gazi Üniversitesi Adresli: Evet

Özet

Zigzag graphene nanoribbons (ZGNRs) are known to exhibit metallic behavior. Depending on structural properties such as edge status, doping and width of nanoribbons, the electronic properties of these structures may vary. In this study, changes in electronic properties of crystal by doping Lithium (Li) atom to ZGNR structure are analyzed. In spin polarized calculations are made using Density Functional Theory (DFT) with generalized gradient approximation (GGA) as exchange correlation. As a result of calculations, it has been determined that Li atom affects electronic properties of ZGNR structure significantly. It is observed that ZGNR structure exhibiting metallic behavior in pure state shows half-metal and semiconductor behavior with Li atom. (C) 2016 Elsevier B.V. All rights reserved.