Published In

Journal of Chemical Physics

Document Type


Publication Date



Semiconductors, Metals -- Electric properties, Narrow gap semiconductors, Graphene -- Electrical properties, Density functionals


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.


Article appears in the Journal of Chemical Physics ( and is copyrighted 2011 by the American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Persistent Identifier

Included in

Physics Commons