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

Published: 30 October 2019| Version 1 | DOI: 10.17632/8r5ybpjrbb.1


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 F_1(n) and F_2(n) and the trapezoidal rule with pole correction to calculate F_{-1/2}(n) and F_{1/2}(n), 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.



Computational Physics, Thermoelectrics