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 F−12η and F12η, 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 summaryProgram title: SPBcal v1.0Program files doi:http://dx.doi.org/10.17632/8r5ybpjrbb.1Licensing provisions: MIT license (MIT)Programming language: JavaNature 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