Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/105130
Title: Band-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory study
Authors: Huang, Lin
Sk, Mahasin Alam
Chen, Peng
Lim, Kok Hwa
Keywords: DRNTU::Science::Chemistry::Physical chemistry
Issue Date: 2014
Source: Huang, L., Sk, M. A., Chen, P., & Lim, K. H. (2014). Band-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory study. ChemPhysChem, 15(12), 2610-2617.
Series/Report no.: ChemPhysChem
Abstract: Phenyl radical (Ph.) adsorption on monolayer graphene sheets is used to investigate the band-gap manipulation of graphene through density functional theory. Adsorption of a single Ph. on graphene breaks the aromatic π-bond and generates an unpaired electron, which is delocalized to the ortho or para position. Adsorption of a second radical at the ortho or para position saturates the radical by electron pairing and results in semiconducting graphene. Adsorption of a second radical at the ortho position (ortho–ortho pairing) is found to be more favorable than adsorption at the para position (ortho–para pairing), and the ortho–ortho pairing has stronger effects on band-gap opening compared with ortho–para pairing. Adsorption of even numbers of Ph. on graphene by ortho–ortho and ortho–para pairings, in general, increases the band gap. Our study shows promise of band-gap manipulation in monolayer graphene by Ph. adsorption, leading to potential wider applications of graphene.
URI: https://hdl.handle.net/10356/105130
http://hdl.handle.net/10220/20691
ISSN: 1439-4235
DOI: 10.1002/cphc.201402133
Rights: © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Fulltext Permission: none
Fulltext Availability: No Fulltext
Appears in Collections:SCBE Journal Articles

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