Journal of Chemical Physics
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.
Plachinda, P., Evans, D. R., & Solanki, R. (2011). Electronic properties of metal-arene functionalized graphene. Journal Of Chemical Physics, 135(4), 044103.