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

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

doi:10.1109/ICICDT.2008.4567281

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 proceeding › Conference proceeding contribution › peer-review

3 Citations (Scopus)

Abstract

In the following paper we present a complete analytical model that predicts the band-gap (E_g) 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 E_g 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 language	English
Title of host publication	Proceedings of the 2008 IEEE International Conference on Integrated Circuit Design and Technology, ICICDT
Place of Publication	Piscataway
Publisher	Institute of Electrical and Electronics Engineers (IEEE)
Pages	211-214
Number of pages	4
ISBN (Electronic)	9781424418114
ISBN (Print)	9781424418107
DOIs	https://doi.org/10.1109/ICICDT.2008.4567281
Publication status	Published - 2008
Externally published	Yes
Event	IEEE International Conference on Integrated Circuit Design and Technology, ICICDT 2008 - Minatec Grenoble, France Duration: 2 Jun 2008 → 4 Jun 2008

Conference

Conference	IEEE International Conference on Integrated Circuit Design and Technology, ICICDT 2008
Country/Territory	France
City	Minatec Grenoble
Period	2/06/08 → 4/06/08

Keywords

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

Access to Document

10.1109/ICICDT.2008.4567281

Cite this

El Shabrawy, K., Maharatna, K., Bagnall, D. M., & Al-Hashimi, B. M. (2008). A new analytical model for predicting SWCNT band-gap from geometrical properties. In Proceedings of the 2008 IEEE International Conference on Integrated Circuit Design and Technology, ICICDT (pp. 211-214). [4567281] Institute of Electrical and Electronics Engineers (IEEE). https://doi.org/10.1109/ICICDT.2008.4567281

@inproceedings{796d35fce01e4919a923960f688361b8,

title = "A new analytical model for predicting SWCNT band-gap from geometrical properties",

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.",

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

author = "{El Shabrawy}, Karim and Koushik Maharatna and Bagnall, {Darren M.} and Al-Hashimi, {Bashir M.}",

year = "2008",

doi = "10.1109/ICICDT.2008.4567281",

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booktitle = "Proceedings of the 2008 IEEE International Conference on Integrated Circuit Design and Technology, ICICDT",

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note = "IEEE International Conference on Integrated Circuit Design and Technology, ICICDT 2008 ; Conference date: 02-06-2008 Through 04-06-2008",

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El Shabrawy, K, Maharatna, K, Bagnall, DM & Al-Hashimi, BM 2008, A new analytical model for predicting SWCNT band-gap from geometrical properties. in Proceedings of the 2008 IEEE International Conference on Integrated Circuit Design and Technology, ICICDT., 4567281, Institute of Electrical and Electronics Engineers (IEEE), Piscataway, pp. 211-214, IEEE International Conference on Integrated Circuit Design and Technology, ICICDT 2008, Minatec Grenoble, France, 2/06/08. https://doi.org/10.1109/ICICDT.2008.4567281

A new analytical model for predicting SWCNT band-gap from geometrical properties. / El Shabrawy, Karim; Maharatna, Koushik; Bagnall, Darren M. et al.
Proceedings of the 2008 IEEE International Conference on Integrated Circuit Design and Technology, ICICDT. Piscataway: Institute of Electrical and Electronics Engineers (IEEE), 2008. p. 211-214 4567281.

Research output: Chapter in Book/Report/Conference proceeding › Conference proceeding contribution › peer-review

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AU - Bagnall, Darren M.

AU - Al-Hashimi, Bashir M.

PY - 2008

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N2 - 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.

AB - 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.

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BT - Proceedings of the 2008 IEEE International Conference on Integrated Circuit Design and Technology, ICICDT

PB - Institute of Electrical and Electronics Engineers (IEEE)

CY - Piscataway

T2 - IEEE International Conference on Integrated Circuit Design and Technology, ICICDT 2008

Y2 - 2 June 2008 through 4 June 2008

ER -

El Shabrawy K, Maharatna K, Bagnall DM, Al-Hashimi BM. A new analytical model for predicting SWCNT band-gap from geometrical properties. In Proceedings of the 2008 IEEE International Conference on Integrated Circuit Design and Technology, ICICDT. Piscataway: Institute of Electrical and Electronics Engineers (IEEE). 2008. p. 211-214. 4567281 doi: 10.1109/ICICDT.2008.4567281

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

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Keywords

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