BROWSE

Related Researcher

Author's Photo

Lee, Geunsik
Electronic Structure and Transport in Condensed Materials
Research Interests
  • open quantum system, non-equilibrium electron transport
  • electron correlation, dynamical mean field theory
  • 2D materials, metal complexes

ITEM VIEW & DOWNLOAD

Electronic structures of zigzag graphene nanoribbons with edge hydrogenation and oxidation

Cited 107 times inthomson ciCited 96 times inthomson ci
Title
Electronic structures of zigzag graphene nanoribbons with edge hydrogenation and oxidation
Other Titles
Electronic structures of zigzag graphene nanoribbons with edge hydrogenation and oxidation
Author
Lee, GeunsikCho, Kyeongjae
Issue Date
2009-04
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.79, no.16, pp.165440
Abstract
Using the ab initio density-functional theory method and local spin-density approximation, we calculated the electronic band structures of H or H2 edge-hydrogenated zigzag graphene nanoribbons (ZGNRs) as well as COH, CO, or C2O edge-oxidized ZGNRs. We found that the OH group yields almost the same band structure as the sp(2) hybridization of H edge, and that the ketone (CO) and ether (C2O) groups result in band structures similar to those of sp(3) hybridization of H2 edge. Compared to H passivation, edge oxidation by the ketone or the ether group is energetically more favorable, suggesting that the GNR's edges will be oxidized in the presence of oxidizing species. Edge oxidized GNRs show metallic band structures caused by the larger electronegativity of oxygen relative to carbon, and these findings raise a question about the physical origins of the experimental observations of semiconducting GNRs. Such discrepancy suggests that more realistic modeling of GNR edge structures will be necessary to understand the experimental findings
URI
https://scholarworks.unist.ac.kr/handle/201301/13287
URL
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.165440
DOI
10.1103/PhysRevB.79.165440
ISSN
2469-9950
Appears in Collections:
CHM_Journal Papers
Files in This Item:
There are no files associated with this item.

find_unist can give you direct access to the published full text of this article. (UNISTARs only)

Show full item record

qrcode

  • mendeley

    citeulike

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

MENU