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Computationally efficient Monte Carlo electron transport algorithm for nanostructured thermoelectric material configurations
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Priyadarshi, Pankaj and Neophytou, Neophytos (2023) Computationally efficient Monte Carlo electron transport algorithm for nanostructured thermoelectric material configurations. Journal of Applied Physics, 133 (5). 054301. doi:10.1063/5.0134466 ISSN 0021-8979.
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WRAP-computationally-efficient-Monte-Carlo-electron-transport-algorithm-nanostructured-thermoelectric-material-configurations-Neophytou-2023.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (3162Kb) | Preview |
Official URL: http://dx.doi.org/10.1063/5.0134466
Abstract
Monte Carlo statistical ray-tracing methods are commonly employed to simulate carrier transport in nanostructured materials. In the case of a large degree of nanostructuring and under linear response (small driving fields), these simulations tend to be computationally overly expensive due to the difficulty in gathering the required flux statistics. Here, we present a novel Monte Carlo ray-tracing algorithm with computational efficiency of at least an order of magnitude compared to existing algorithms. Our new method, which is a hybrid of the analytical Boltzmann transport equation and Monte Carlo used a reduced number of ray-tracing particles, avoids current statistical challenges, such as the subtraction of two opposite going fluxes, the application of a driving force altogether, and the large simulation time required for low-energy carriers. We demonstrate the algorithm’s efficiency and power in accurate simulations in large domain nanostructures with multiple defects. We believe that the new method we present is indeed more robust and user friendly compared to common methods and can enable the efficient study of transport in nanostructured materials under low-field steady-state conditions.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QC Physics | ||||||
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||
Library of Congress Subject Headings (LCSH): | Thermoelectric materials, Nanostructured materials, Monte Carlo method, Semiconductors, Electron transport, Thermoelectricity | ||||||
Journal or Publication Title: | Journal of Applied Physics | ||||||
Publisher: | American Institute of Physics | ||||||
ISSN: | 0021-8979 | ||||||
Official Date: | 6 February 2023 | ||||||
Dates: |
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Volume: | 133 | ||||||
Number: | 5 | ||||||
Article Number: | 054301 | ||||||
DOI: | 10.1063/5.0134466 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Date of first compliant deposit: | 9 February 2023 | ||||||
Date of first compliant Open Access: | 9 February 2023 | ||||||
RIOXX Funder/Project Grant: |
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