Bandgap opening in metallic carbon nanotubes due to silicon impurities

2009/12/21 by Branden B. Kappes, Kappes, Branden B., Cristian V. Ciobanu +1
Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Carbon Nanotubes in Composites #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.0912.4090

3 eps figures, extended text

openalex publication_date 2009/12/21 · arxiv created 2010/01/04 · arxiv updated 2010/01/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Controlling the bandgap of carbon nanostructures is key to the development and mainstream application of carbon-based nanoelectronic devices. We report density functional theory calculations of the effect of silicon impurities on the electronic properties of carbon nanotubes (CNTs). We have found that Si adatoms open up a bandgap in intrinsically metallic CNTs even when the linear density of Si atoms is low enough that they do not create a bonded adatom chain. The bandgap opened in metallic CNTs can range between 0.10 eV and 0.47 eV, depending on adsorption site, linear density of Si adatoms, and CNT chirality.

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