Controlling Electronic Structure and Transport Properties of Zigzag Graphene Nanoribbons by Edge Functionalization with Fluorine
2015 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 36, 21227-21233 p.Article in journal (Refereed) Published
In this work, we report a detailed study of the electronic structure and transport properties of mono- and difluorinated edges of zigzag graphene nanoribbons (ZGNR) using density functional theory (DFT). The calculated formation energies at 0 K indicate that the stability of the nanoribbons increases with the increase in the concentration of difluorinated 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 density functional tight binding method. Using the nonequilibrium Green functional method, we have calculated the transmission coefficients of several mono- and difluorinated ZGNR as a function of unit cell size and degree of homogeneous disorder caused by the random placement of mono and difluorinated C atoms at the edges.
Place, publisher, year, edition, pages
2015. Vol. 119, no 36, 21227-21233 p.
Nano Technology Chemical Sciences
IdentifiersURN: urn:nbn:se:uu:diva-264635DOI: 10.1021/acs.jpcc.5b06469ISI: 000361255100050OAI: oai:DiVA.org:uu-264635DiVA: diva2:862604
FunderCarl Tryggers foundation Swedish Research CouncilSida - Swedish International Development Cooperation Agency