A new analytical model for predicting SWCNT band-gap from geometrical properties

Karim El Shabrawy*, Koushik Maharatna, Darren M. Bagnall, Bashir M. Al-Hashimi

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference proceeding contributionpeer-review

3 Citations (Scopus)

Abstract

In the following paper we present a complete analytical model that predicts the band-gap (Eg) of Single-Walled Carbon nanotubes (SWCNTs) directly from their diameter (d) and chiral angle (θ). The proposed analytical model is based on two mathematical expressions that have been derived by curve-fitting the outcome generated from the third-nearest-neighbor Tight-Binding (TB) method in conjunction with the zone-folding technique. Tests performed on the model demonstrated that 82% of a set of both metallic and semiconducting CNTs were accurately distinguished. In addition, the maximum band-gap error recorded for the semiconducting tubes was 10%. The model was also verified against previously published experimental data where 17 out of 21 tubes were correctly predicted. Finally, it is shown that the proposed model computes Eg with a speed that is 105 times faster compared to the third-nearest-neighbor TB method with zone-folding. The outcome of this work offers a fast and accurate technique for engineers who are seeking to simulate CNT based devices and want to ascertain the CNT's electronic properties with respect to the geometrical variation manifested in their synthesis process.

Original languageEnglish
Title of host publicationProceedings of the 2008 IEEE International Conference on Integrated Circuit Design and Technology, ICICDT
Place of PublicationPiscataway
PublisherInstitute of Electrical and Electronics Engineers (IEEE)
Pages211-214
Number of pages4
ISBN (Electronic)9781424418114
ISBN (Print)9781424418107
DOIs
Publication statusPublished - 2008
Externally publishedYes
EventIEEE International Conference on Integrated Circuit Design and Technology, ICICDT 2008 - Minatec Grenoble, France
Duration: 2 Jun 20084 Jun 2008

Conference

ConferenceIEEE International Conference on Integrated Circuit Design and Technology, ICICDT 2008
CountryFrance
CityMinatec Grenoble
Period2/06/084/06/08

Keywords

  • energy band gap
  • semiconductor device modeling
  • Single-Walled Carbon Nanotube (SWCNT) electronic properties
  • third-nearest-neighbor tight-binding model

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