Controlling electronic structure and transport properties of zigzag graphene nanoribbons by mono- and difluorinated edge functionalization
(English)Manuscript (preprint) (Other academic)
In this work, we report a detailed study of the electronic structure and transport properties of mono- and di-fluorinated edges of zigzag graphene nanoribbons (ZGNR) using density functional theory (DFT). The calculated formation energies at 0K indicate that the stability of the nanoribbons increases with the increase in the concentration of di-fluorinated edge C atoms along with an interesting variation of the energy gaps between 0.0 to 0.66 eV depending on the concentration. This gives a possibility of tuning the band gaps by controlling the concentration of F for terminating the edges of the nanoribbons. The DFT results have been reproduced by single band tight binding as well as density functional tight binding methods. Using non-equilibrium Green functional method, we have calculated the transmission coecients of several mono and di-fluorinated ZGNR as a function of unit cell size and degree of homogeneous disorder caused by the random placement of mono and di-fuorinated C atoms at the edges.
Graphene nanoribbons, DFT, Band gap, Transport
Condensed Matter Physics
Research subject Physics with spec. in Atomic, Molecular and Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-217155OAI: oai:DiVA.org:uu-217155DiVA: diva2:692208