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Thermoelectric properties of InA nanowires from full-band atomistic simulations
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Archetti, Damiano and Neophytou, Neophytos (2020) Thermoelectric properties of InA nanowires from full-band atomistic simulations. Molecules, 25 (22). 5350. doi:10.3390/molecules25225350
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WRAP-Thermoelectric-properties-InA-nanowires-full-band-atomistic-simulations-Neophytou-2020.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (1417Kb) | Preview |
Official URL: http://dx.doi.org/10.3390/molecules25225350
Abstract
In this work we theoretically explore the effect of dimensionality on the thermoelectric power factor of indium arsenide (InA) nanowires by coupling atomistic tight-binding calculations to the Linearized Boltzmann transport formalism. We consider nanowires with diameters from 40 nm (bulk-like) down to 3 nm close to one-dimensional (1D), which allows for the proper exploration of the power factor within a unified large-scale atomistic description across a large diameter range. We find that as the diameter of the nanowires is reduced below d < 10 nm, the Seebeck coefficient increases substantially, as a consequence of strong subband quantization. Under phonon-limited scattering conditions, a considerable improvement of ~6× in the power factor is observed around d = 10 nm. The introduction of surface roughness scattering in the calculation reduces this power factor improvement to ~2×. As the diameter is decreased to d = 3 nm, the power factor is diminished. Our results show that, although low effective mass materials such as InAs can reach low-dimensional behavior at larger diameters and demonstrate significant thermoelectric power factor improvements, surface roughness is also stronger at larger diameters, which takes most of the anticipated power factor advantages away. However, the power factor improvement that can be observed around d = 10 nm could prove to be beneficial as both the Lorenz number and the phonon thermal conductivity are reduced at that diameter. Thus, this work, by using large-scale full-band simulations that span the corresponding length scales, clarifies properly the reasons behind power factor improvements (or degradations) in low-dimensional materials. The elaborate computational method presented can serve as a platform to develop similar schemes for two-dimensional (2D) and three-dimensional (3D) material electronic structures.
| Item Type: | Journal Article | ||||||
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| Subjects: | Q Science > QC Physics T Technology > TK Electrical engineering. Electronics Nuclear engineering |
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| Divisions: | Faculty of Science > Engineering | ||||||
| Library of Congress Subject Headings (LCSH): | Thermoelectricity , Thermoelectric materials, Indium arsenide, Nanowires , Composite materials -- Electric properties, Thermal electromotive force, Electron mobility | ||||||
| Journal or Publication Title: | Molecules | ||||||
| Publisher: | M D P I AG | ||||||
| ISSN: | 1420-3049 | ||||||
| Official Date: | 16 November 2020 | ||||||
| Dates: |
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| Date of first compliant deposit: | 17 November 2020 | ||||||
| Volume: | 25 | ||||||
| Number: | 22 | ||||||
| Article Number: | 5350 | ||||||
| DOI: | 10.3390/molecules25225350 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Open Access | ||||||
| RIOXX Funder/Project Grant: |
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