Electronic properties of metal-arene functionalized graphene.
J Chem Phys
; 135(4): 044103, 2011 Jul 28.
Article
en En
| MEDLINE
| ID: mdl-21806086
ABSTRACT
We have employed first-principles density-functional calculations to study the electronic characteristics of covalently functionalized graphene by metal-bis-arene chemistry. It is shown that functionalization with M-bis-arene (M = Ti, V, Cr, Mn, Fe) molecules leads to an opening in the bandgap of graphene (up to 0.81 eV for the Cr derivative), and as a result, transforms it from a semimetal to a semiconductor. The bandgap induced by attachment of a metal atom topped by a benzene ring is attributed to modification of π-conjugation and depends on the concentration of functionalizing molecules. This approach offers a means of tailoring the band structure of graphene and potentially its applications for future electronic devices.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2011
Tipo del documento:
Article
País de afiliación:
Estados Unidos