Band-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory study
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...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2014
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| Online Access: | https://hdl.handle.net/10356/105130 http://hdl.handle.net/10220/20691 http://dx.doi.org/10.1002/cphc.201402133 |
| _version_ | 1811696050045452288 |
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| author | Huang, Lin Sk, Mahasin Alam Chen, Peng Lim, Kok Hwa |
| author2 | School of Chemical and Biomedical Engineering |
| author_facet | School of Chemical and Biomedical Engineering Huang, Lin Sk, Mahasin Alam Chen, Peng Lim, Kok Hwa |
| author_sort | Huang, Lin |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T07:33:12Z |
| format | Journal Article |
| id | ntu-10356/105130 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:33:12Z |
| publishDate | 2014 |
| record_format | dspace |
| spelling | ntu-10356/1051302019-12-06T21:46:22Z Band-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory study Huang, Lin Sk, Mahasin Alam Chen, Peng Lim, Kok Hwa School of Chemical and Biomedical Engineering DRNTU::Science::Chemistry::Physical chemistry 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. 2014-09-15T06:02:00Z 2019-12-06T21:46:22Z 2014-09-15T06:02:00Z 2019-12-06T21:46:22Z 2014 2014 Journal Article 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. 1439-4235 https://hdl.handle.net/10356/105130 http://hdl.handle.net/10220/20691 http://dx.doi.org/10.1002/cphc.201402133 en ChemPhysChem © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. |
| spellingShingle | DRNTU::Science::Chemistry::Physical chemistry Huang, Lin Sk, Mahasin Alam Chen, Peng Lim, Kok Hwa Band-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory study |
| title | Band-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory study |
| title_full | Band-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory study |
| title_fullStr | Band-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory study |
| title_full_unstemmed | Band-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory study |
| title_short | Band-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory study |
| title_sort | band gap manipulations of monolayer graphene by phenyl radical adsorptions a density functional theory study |
| topic | DRNTU::Science::Chemistry::Physical chemistry |
| url | https://hdl.handle.net/10356/105130 http://hdl.handle.net/10220/20691 http://dx.doi.org/10.1002/cphc.201402133 |
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