title: Electronic properties of metal-arene functionalized graphene.
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.
authors.affiliation: Department of Physics, Portland State University, 1719 SW 10th Avenue, Portland, Oregon 97207-0751, USA. plachind@pdx.edu
authors.forename: Paul
authors.initials: P
authors.lastname: Plachinda
authors.forename: David R
authors.initials: DR
authors.lastname: Evans
authors.forename: Raj
authors.initials: R
authors.lastname: Solanki