Journal
ACS NANO
Volume 3, Issue 7, Pages 1995-1999Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nn9004268
Keywords
graphene; nanoribbon; band gap; first-principles calculations; functionalization
Categories
Funding
- National Science Foundation [DMR-02-05328]
- Army Research Office [W911NF-06-1-0442]
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The electronic structure characteristics of supramolecular functionalization of graphene nanoribbons with pi-conjugated polymers are investigated using first-principles density functional theory. Noncovalent polymer functionalization leads to distinct changes in the electronic properties, particularly the band gaps of metallic and semimetallic graphene nanoribbons. A detailed analysis of band alignments reveals a profound level hybridization for ribbons with various shaped edges and spin density waves near the edges of zigzag ribbons, The extracted planar polymer conformations and the disappearance of the metallic behavior are in conformity with experimental observations.
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