Energy Gaps in Supramolecular Functionalized Graphene Nanoribbons

Abstract

The electronic structure characteristics of supramolecular functionalization of graphene nanoribbons with π-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.

Dispersion control and characterization in multiwalled carbon nanotube and phenylethynyl-terminated imide composites

“…Force-field-based molecular mechanics and density functional theory (DFT) calculations have shown that PETI-330 can wrap and form charge transfer complexes with carbon nanotubes providing a driving force for dispersion [28]. This result is qualitatively consistent with the study of other systems conducted by the same authors, such as a helical assembly of flavin interacting with carbon nanotubes [29] or polymers interacting with carbon nanotubes and graphene nanoribbons [30]. The results presented here indicated that some threshold of energy was required to attain homogeneous dispersion and distribution.…”

Geometric and Electronic Properties of Edge-decorated Graphene Nanoribbons

“…One-dimensional graphene nanoribbons have attracted considerable attention in the fields of chemistry, materials science and physics12345678, and various studies on electronic91011, transport1213141516, and magnetic1718 properties have been conducted. The electronic properties of these nanoribbons are dominated by the edge structure, ribbon width1920, and bulk defects21.…”

Electronic Structures of Silicene Nanoribbons: Two-Edge-Chemistry Modification and First-Principles Study

“…The electronic properties of silicene nanoribbons are dependent on the structural size and chirality. Via assistances of recent investigations [23–26], the ZSiNRs exhibit rich electronic transport, magnetic properties, and may be applied in spintronic nanodevices potentially [27–32]. In particular, electronic transport properties of the SiNRs are vital in electronic industry [33–36].…”