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Band Gap Engineering via Edge-Functionalization of Graphene Nanoribbons

Lookup NU author(s): Philipp Wagner, Dr Mark Rayson, Professor Patrick Briddon


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Density functional calculations are used to perform a systematic study of the effect of edge-functionalization on the structure and electronic properties of graphene nanoribbons (GNRs). -H, -F, -Cl, -Br, -S, -SH, and -OH edge-functionalization of armchair, zigzag, and reconstructed Klein-type GNRs was considered. The most energetically favorable edge structure varies depending on the choice of functional group. It is shown, for the first time, that reconstructed Klein-type GNRs are important stable configurations for several edge-functional groups. Band gaps using three different exchange-correlation functionals are calculated. The band gap for armchair GNRs can be tuned over a range of similar to 1.2 eV by varying the edge-functional groups. In contrast, the band gaps of zigzag and reconstructed Klein edge GNRs are largely insensitive to the choice of edge-functional group, and ribbon width is instead the defining factor. Alternatively, the armchair GNR band gap can be controlled by varying the number of functional groups per opposing edge, altering the GNR "effective" width. Edge-functionalization design is an appropriate mechanism to tune the band gap of armchair GNRs.

Publication metadata

Author(s): Wagner P, Ewels CP, Adjizian JJ, Magaud L, Pochet P, Roche S, Lopez-Bezanilla A, Ivanovskaya VV, Yaya A, Rayson M, Briddon P, Humbert B

Publication type: Article

Publication status: Published

Journal: Journal of Physical Chemistry C

Year: 2013

Volume: 117

Issue: 50

Pages: 26790-26796

Print publication date: 19/12/2013

Online publication date: 02/12/2013

ISSN (print): 1932-7447

ISSN (electronic): 1932-7455

Publisher: American Chemical Society


DOI: 10.1021/jp408695c


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Funder referenceFunder name
MAT2012-33911Spanish Ministry of Economy and Competitiveness
P3N2009French National Research Agency (ANR)