2024-03-28T19:25:50Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/949772016-02-18T03:02:39Zcom_10261_115com_10261_3col_10261_368
DIGITAL.CSIC
author
Tang, Peizhe
author
Chen, Pengcheng
author
Wu, Jian
author
Kang, Feiyu
author
Li, Jia
author
Rubio, Angel
author
Duan, Wenhui
funder
Ministry of Science and Technology of the People's Republic of China
funder
National Natural Science Foundation of China
funder
European Research Council
funder
European Commission
funder
Eusko Jaurlaritza
funder
Universidad del País Vasco
funder
Ministerio de Economía y Competitividad (España)
2014-04-04T10:40:31Z
2014-04-04T10:40:31Z
2013
Nanoscale 5(16): 7537-7543 (2013)
http://hdl.handle.net/10261/94977
10.1039/C3NR01572F
http://dx.doi.org/10.13039/501100002855http://dx.doi.org/10.13039/501100001809http://dx.doi.org/10.13039/501100000781http://dx.doi.org/10.13039/501100000780http://dx.doi.org/10.13039/501100003329http://dx.doi.org/10.13039/501100003086
To resolve the controversy over the functionalization effect on conductivity, we systematically investigate the structural and electronic properties of graphene covalently functionalized with phenyl groups. Using first-principles calculations combined with the model Hamiltonian analysis, we find that the structural stability, electronic and transport properties of the functionalized graphene are strongly dependent on the adsorption site of the phenyl groups. In detail, double-side functionalized graphene is energetically more favorable than single-side functionalized graphene, and more importantly, they exhibit an exotic non-magnetic metallic state and a magnetic semiconducting state, respectively. For covalently double-side functionalized graphene, two bands contributed by π electrons of graphene cross at the Fermi level with the preserved electron–hole symmetry, and the Fermi velocity of carriers could be flexibly tuned by changing the coverage of the phenyl groups. These results provide an insight into the experimental observation [ACS Nano 2011, 5, 7945], interpreting the origin of the increase in the conductivity of graphene covalently functionalized with phenyl groups. Our work reveals the great potential of these materials in future nanoelectronics or sensors by controlling the attachment of phenyl groups.
eng
openAccess
Metallicity retained by covalent functionalization of graphene with phenyl groups
artículo
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URL
https://digital.csic.es/bitstream/10261/94977/4/Metallicity%20retained.pdf
File
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Metallicity retained.pdf
URL
https://digital.csic.es/bitstream/10261/94977/6/Metallicity%20retained.pdf.txt
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Metallicity retained.pdf.txt
URL
https://digital.csic.es/bitstream/10261/94977/6/Metallicity%20retained.pdf.txt
File
MD5
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34295
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Metallicity retained.pdf.txt