Abstract
A systematic study of various edge modified graphene nanoribbons (GNRs) have been performed using a density functional theory method. Particular attention is placed on the possibility of achieving half-metallicity in the graphene nanostructures. Six chemical functional groups, namely, OH, NH2, N(CH3)2, SO2, NO2, and CN, are considered for the edge modification. Density functional theory (DFT) calculations with Perdew−Burke−Ernzerhof (PBE) functional suggest that half-metallicity can be realized in zigzag-edged GNRs (ZGNRs) when one edge of the graphene is fully decorated with the OH group while the other edge is decorated with either NO2 or SO2 functional group. Moreover, DFT/PBE calculations suggest that the half-metallicity can be realized via modification of one edge with hybrid X groups (X = SO2, NO2, or CN) and hydrogen (H) atoms. Two mechanisms can lead to half-metallicity in ZGNRs, (1) chemical-potential mechanism, that is, to create a difference in chemical potential between the two edges by decor...
Paper version not known (
Free)
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
