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Modeling SWCNT bandgap and effective mass variation using a Monte Carlo approach

Modeling SWCNT bandgap and effective mass variation using a Monte Carlo approach
Modeling SWCNT bandgap and effective mass variation using a Monte Carlo approach
Synthesizing single-walled carbon nanotubes (SWCNTs) with accurate structural control has been widely acknowledged as an exceedingly complex task culminating in the realization of CNT devices with uncertain electronic behavior. In this paper, we apply a statistical approach in predicting the SWCNT bandgap and effective mass variation for typical uncertainties associated with the geometrical structure. This is first carried out by proposing a simulation-efficient analytical model that evaluates the bandgap (Eg) of an isolated SWCNT with a specified diameter (d) and chirality (θ). Similarly, we develop an SWCNT effective mass model, which is applicable to CNTs of any chirality and diameters >1 nm. A Monte Carlo method is later adopted to simulate the bandgap and effective mass variation for a selection of structural parameter distributions. As a result, we establish analytical expressions that separately specify the bandgap and effective mass variability (E, mσ*) with respect to the CNT mean diameter (dµ) and standard deviation (dσ). These expressions offer insight from a theoretical perspective on the optimization of diameter-related process parameters with the aim of suppressing bandgap and effective mass variation
Single Walled Carbon Nanotube (SWCNT), Third-Nearest-Neighbor Tight-Binding (TB) model, Band-gap variation, Effective mass variation, CNT device models.
184-193
El Shabrawy, K.
6407aa08-f445-4149-8058-c754b73f91b1
Maharatna, K.
93bef0a2-e011-4622-8c56-5447da4cd5dd
Bagnall, D.
5d84abc8-77e5-43f7-97cb-e28533f25ef1
Al-Hashimi, B.M.
0b29c671-a6d2-459c-af68-c4614dce3b5d
El Shabrawy, K.
6407aa08-f445-4149-8058-c754b73f91b1
Maharatna, K.
93bef0a2-e011-4622-8c56-5447da4cd5dd
Bagnall, D.
5d84abc8-77e5-43f7-97cb-e28533f25ef1
Al-Hashimi, B.M.
0b29c671-a6d2-459c-af68-c4614dce3b5d

El Shabrawy, K., Maharatna, K., Bagnall, D. and Al-Hashimi, B.M. (2010) Modeling SWCNT bandgap and effective mass variation using a Monte Carlo approach. IEEE Transactions on Nanotechnology, 9 (2), 184-193. (doi:10.1109/TNANO.2009.2028343).

Record type: Article

Abstract

Synthesizing single-walled carbon nanotubes (SWCNTs) with accurate structural control has been widely acknowledged as an exceedingly complex task culminating in the realization of CNT devices with uncertain electronic behavior. In this paper, we apply a statistical approach in predicting the SWCNT bandgap and effective mass variation for typical uncertainties associated with the geometrical structure. This is first carried out by proposing a simulation-efficient analytical model that evaluates the bandgap (Eg) of an isolated SWCNT with a specified diameter (d) and chirality (θ). Similarly, we develop an SWCNT effective mass model, which is applicable to CNTs of any chirality and diameters >1 nm. A Monte Carlo method is later adopted to simulate the bandgap and effective mass variation for a selection of structural parameter distributions. As a result, we establish analytical expressions that separately specify the bandgap and effective mass variability (E, mσ*) with respect to the CNT mean diameter (dµ) and standard deviation (dσ). These expressions offer insight from a theoretical perspective on the optimization of diameter-related process parameters with the aim of suppressing bandgap and effective mass variation

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Modeling SWCNT Band-gap and Effective Mass Variation using a Monte Carlo Approach - Accepted Manuscript
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More information

Submitted date: 2009
e-pub ahead of print date: 28 July 2009
Published date: March 2010
Keywords: Single Walled Carbon Nanotube (SWCNT), Third-Nearest-Neighbor Tight-Binding (TB) model, Band-gap variation, Effective mass variation, CNT device models.

Identifiers

Local EPrints ID: 267677
URI: http://eprints.soton.ac.uk/id/eprint/267677
PURE UUID: 26e8e06a-ab2d-449e-94e8-3bdda568467e

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Date deposited: 17 Jul 2009 14:32
Last modified: 25 Nov 2019 20:59

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