Electrical properties of covalently functionalized graphene

Paul Plachinda; David Evans; Raj Solanki; Paul Plachinda; David Evans; Raj Solanki

doi:10.3934/matersci.2017.2.340

AIMS Materials Science

2017, Volume 4, Issue 2: 340-362. doi: 10.3934/matersci.2017.2.340

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Research article

Electrical properties of covalently functionalized graphene

Department of Physics, Portland State University, 1719 SW 10th Ave., Portland, OR 97201, USA

Received: 05 October 2016 Accepted: 27 December 2016 Published: 09 December 2017

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.
- graphene,
- functionalization,
- DFT,
- PFPA,
- amines,
- epoxy
Citation: Paul Plachinda, David Evans, Raj Solanki. Electrical properties of covalently functionalized graphene[J]. AIMS Materials Science, 2017, 4(2): 340-362. doi: 10.3934/matersci.2017.2.340

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Abstract

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.

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