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First-Principles Simulation on Thermoelectric Properties in Low-Dimensional Materials

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Abstract:

Thermoelectric properties were simulated for low-dimensional atomistic model structures based on first-principles calculation. New methodology about the first-principles simulation on Seebeck coefficient at arbitrary temperature and carrier concentration is presented. Dependence of Seebeck coefficient on scale, temperature, and carrier concentration has been demonstrated for silicon and beta silicon carbide nanowire models. Compared with the corresponding bulk models, a significant increase of the absolute value of Seebeck coefficient can be observed owing to quantum confinement by dimensional reduction. By the simulation with considering the energy dependence of the relaxation time, the Seebeck coefficient from the viewpoint of first principles can be evaluated as a range determined by the scattering constants peculiar to particular scattering processes.

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Periodical:

Solid State Phenomena (Volume 258)

Pages:

77-80

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.258.77

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Online since:

December 2016

Authors:

Koichi Nakamura*

Keywords:

First-Principles Simulation, Nanowire, Seebeck Coefficient, Silicon, Silicon Carbide, Thermoelectric Properties

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© 2017 Trans Tech Publications Ltd. All Rights Reserved

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