An algorithm of calculating transport parameters of thermoelectric materials using single band model with optimized integration methods

Kuo Chuan Chang, Chia-Jyi Liu

Research output: Contribution to journalArticle

Abstract

We develop an algorithm called SPBcal under Java SE runtime environment 1.8.0_131 to calculate transport parameters of thermoelectric materials within the framework of single parabolic band (SPB) model. For calculating Fermi–Dirac integrals, SPBcal is implemented by a double exponential transformation combined with trapezoidal rule to calculate F1(η) and F2(η) and the trapezoidal rule with pole correction to calculate [Formula presemted], with which good accuracy of the transport parameters as a function of temperature can be obtained with very low execution time of the algorithm as long as the experimentally determined Seebeck coefficients are given. The SPBcal is tested and the results are consistent with the data reported in the literature. Program summary: Program title: SPBcal v1.0 Program files doi: http://dx.doi.org/10.17632/8r5ybpjrbb.1 Licensing provisions: MIT license (MIT) Programming language: Java Nature of problem: Quickly calculating thermoelectric transport parameters for materials with single parabolic band under the assumption of acoustic phonon scattering as a main event. Solution method: Double exponential and pole correction in combination with trapezoidal rule for calculating integer and half Fermi–Dirac integrals, respectively. “For Loop” iteration for determining reduced Fermi energy. Additional comments: Program Github repository https://github.com/charliech17/SPBcal/releases

Original languageEnglish
Article number106875
JournalComputer Physics Communications
DOIs
Publication statusAccepted/In press - 2019 Jan 1

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thermoelectric materials
Poles
Java programming language
Phonon scattering
poles
Seebeck coefficient
Fermi level
licensing
Seebeck effect
Acoustics
files
integers
iteration
acoustics
scattering
Temperature
temperature
energy

All Science Journal Classification (ASJC) codes

  • Hardware and Architecture
  • Physics and Astronomy(all)

Cite this

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title = "An algorithm of calculating transport parameters of thermoelectric materials using single band model with optimized integration methods",
abstract = "We develop an algorithm called SPBcal under Java SE runtime environment 1.8.0_131 to calculate transport parameters of thermoelectric materials within the framework of single parabolic band (SPB) model. For calculating Fermi–Dirac integrals, SPBcal is implemented by a double exponential transformation combined with trapezoidal rule to calculate F1(η) and F2(η) and the trapezoidal rule with pole correction to calculate [Formula presemted], with which good accuracy of the transport parameters as a function of temperature can be obtained with very low execution time of the algorithm as long as the experimentally determined Seebeck coefficients are given. The SPBcal is tested and the results are consistent with the data reported in the literature. Program summary: Program title: SPBcal v1.0 Program files doi: http://dx.doi.org/10.17632/8r5ybpjrbb.1 Licensing provisions: MIT license (MIT) Programming language: Java Nature of problem: Quickly calculating thermoelectric transport parameters for materials with single parabolic band under the assumption of acoustic phonon scattering as a main event. Solution method: Double exponential and pole correction in combination with trapezoidal rule for calculating integer and half Fermi–Dirac integrals, respectively. “For Loop” iteration for determining reduced Fermi energy. Additional comments: Program Github repository https://github.com/charliech17/SPBcal/releases",
author = "Chang, {Kuo Chuan} and Chia-Jyi Liu",
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