Electrical properties of covalently functionalized graphene

We have employed first-principle calculations to study transformation of graphene’s electronic structure under functionalization by covalent bonds with di erent atomic and molecular groups - epoxies, amines, PFPA. It is shown that this functionalization leads to an opening in the graphene’s band gap...

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Bibliographic Details
Published in:AIMS materials science 2017-01, Vol.4 (2), p.340-362
Main Authors: Plachinda, Paul, Evans, David, Solanki, Raj
Format: Article
Language:English
Subjects:
amines
DFT
epoxy
functionalization
graphene
PFPA
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Summary:We have employed first-principle calculations to study transformation of graphene’s electronic structure under functionalization by covalent bonds with di erent atomic and molecular groups - epoxies, amines, PFPA. It is shown that this functionalization leads to an opening in the graphene’s band gap on order of tens meV, but also leads to reduction of electrical conductivity. We also discuss the influence of charge exchange between the functionalizing molecule and graphene’s conjugated electrons on electron transport properties.
ISSN:2372-0484
DOI:10.3934/matersci.2017.2.340