Enhancement of the thermoelectric performance of a single-walled carbon nanotube via Al, Si, P, and S impurities

Enhancement of the thermoelectric performance of a single-walled carbon nanotube via Al, Si, P, and S impurities

Using the tight-binding approach based on density functional theory (DFT) and nonequilibrium Green's function (NEGF) computations, the potential use of single-walled carbon nanotubes (SWCNTs) as high-performance thermoelectric materials is studied. Consequently, the structural, electrical, and...

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Published in:Chemical physics impact Vol. 6; p. 100240
Main Author: Ajeel, Fouad N.
Format: Journal Article
Language:English
Published: Elsevier B.V 01-06-2023
Elsevier
Subjects:
Carbon nanotubes
DFT
Figure of merit
NEGF
Seebeck coefficient
Seebeck coefficient
Carbon nanotubes
NEGF
DFT
Figure of merit
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Abstract Using the tight-binding approach based on density functional theory (DFT) and nonequilibrium Green's function (NEGF) computations, the potential use of single-walled carbon nanotubes (SWCNTs) as high-performance thermoelectric materials is studied. Consequently, the structural, electrical, and thermoelectric characteristics of pristine and X (Al, Si, P, and S) -doped SWCNTs are studied. It has been observed that Al, Si, P, and S impurities open the band structure of SWCNTs. In Boltzman theory, transport factors including the Seebeck coefficient (S), thermal conductivity (k), and figure of merit (ZT) are dependent on the band structure. Therefore, band structure has a significant impact on thermoelectric properties. The findings reveal that the thermoelectric performance of doped SWCNTs surpasses that of their pristine SWCNTs counterparts, and the figure of merit value of doped CNTs is increased to high as ∼2, which implies their very attractive thermoelectric applications. [Display omitted]
AbstractList Using the tight-binding approach based on density functional theory (DFT) and nonequilibrium Green's function (NEGF) computations, the potential use of single-walled carbon nanotubes (SWCNTs) as high-performance thermoelectric materials is studied. Consequently, the structural, electrical, and thermoelectric characteristics of pristine and X (Al, Si, P, and S) -doped SWCNTs are studied. It has been observed that Al, Si, P, and S impurities open the band structure of SWCNTs. In Boltzman theory, transport factors including the Seebeck coefficient (S), thermal conductivity (k), and figure of merit (ZT) are dependent on the band structure. Therefore, band structure has a significant impact on thermoelectric properties. The findings reveal that the thermoelectric performance of doped SWCNTs surpasses that of their pristine SWCNTs counterparts, and the figure of merit value of doped CNTs is increased to high as ∼2, which implies their very attractive thermoelectric applications. [Display omitted]
Using the tight-binding approach based on density functional theory (DFT) and nonequilibrium Green's function (NEGF) computations, the potential use of single-walled carbon nanotubes (SWCNTs) as high-performance thermoelectric materials is studied. Consequently, the structural, electrical, and thermoelectric characteristics of pristine and X (Al, Si, P, and S) -doped SWCNTs are studied. It has been observed that Al, Si, P, and S impurities open the band structure of SWCNTs. In Boltzman theory, transport factors including the Seebeck coefficient (S), thermal conductivity (k), and figure of merit (ZT) are dependent on the band structure. Therefore, band structure has a significant impact on thermoelectric properties. The findings reveal that the thermoelectric performance of doped SWCNTs surpasses that of their pristine SWCNTs counterparts, and the figure of merit value of doped CNTs is increased to high as ∼2, which implies their very attractive thermoelectric applications.
ArticleNumber 100240
Author Ajeel, Fouad N.
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  email: fouadnimr2@gmail.com
  organization: Department of Physics, College of Science, University of Sumer, Iraq
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Carbon nanotubes
NEGF
DFT
Figure of merit
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Snippet Using the tight-binding approach based on density functional theory (DFT) and nonequilibrium Green's function (NEGF) computations, the potential use of...
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StartPage 100240
SubjectTerms Carbon nanotubes
DFT
Figure of merit
NEGF
Seebeck coefficient
Title Enhancement of the thermoelectric performance of a single-walled carbon nanotube via Al, Si, P, and S impurities
URI https://dx.doi.org/10.1016/j.chphi.2023.100240
https://doaj.org/article/54421b29aa0a47568c9c3606daf53bdf
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