Published In

Journal of Chemical Physics

Document Type

Article

Publication Date

7-1-2011

Subjects

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

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.

Description

Article appears in the Journal of Chemical Physics (http://jcp.aip.org/) 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

http://archives.pdx.edu/ds/psu/8327

Download

Included in

Physics Commons

Share

COinS