NDLI: Emergent properties and trends of a new class of carbon nanocomposites: graphene nanoribbons encapsulated in a carbon nanotube

Content Provider	Royal Society of Chemistry (RSC)
Author	Chen, Changfeng Wehling, Tim Frauenheim, Thomas Kou, Liangzhi Tang, Chun
Copyright Year	2013
Abstract	Using density functional theory calculations, we show that recently synthesized carbon nanocomposites of graphene nanoribbons encapsulated in a carbon nanotube (GNR@CNT) possess rich emergent electronic and magnetic properties that offer new functionality and tunability and display systematic trends that are sensitive to the matchup of constitutive GNRs and CNTs. The encapsulation of H-passivated GNRs in metallic armchair CNTs always leads to a metallic complex while those in semiconducting zigzag CNTs can be either metallic or semiconducting depending on the chirality of GNRs. In particular, the complex of armchair GNRs in a zigzag CNT exhibits an oscillating electronic band gap with changing GNR width and a well-separated spatial distribution of electrons and holes localized in the CNT and GNR components, respectively. When bare large zigzag GNRs are encapsulated in an armchair CNT, the resulting complex shows strong structural stability and enhanced magnetism and, most interestingly, such GNR@CNT configurations can be tuned to be metallic or semiconducting depending on relative bond position and magnetic order. These results offer key insights for understanding and predicting emergent properties of GNR@CNT, which establish a roadmap for guiding design and synthesis of specific nanocomposite configurations with tailor-made properties for nanoelectronic, photovoltaic and spintronic applications.
Starting Page	3306
Ending Page	3314
Page Count	9
File Format	HTM / HTML PDF
ISSN	20403364
Volume Number	5
Issue Number	8
Journal	Nanoscale
DOI	10.1039/c3nr33941f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	CNT GNR Carbon Carbon nanotube Solar cell Graphene Chirality Emergence Covalent bond Density functional theory Nanocomposite Band gap Spintronics
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology

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