An algorithm of calculating transport parameters of thermoelectric materials using single Kane band model with Riemann integral methods.

ABSTRACT: We develop an algorithm called SKBcal to conveniently calculate within minutes the thermoelectric transport parameters such as reduced Fermi level (η), electronic thermal conductivity (κ_e), lattice thermal conductivity (κ_l), Hall factor (A), effective mass (m^*), quality factor (β) and theoretical zT within the framework of single Kane band (SKB) model. The generalized Fermi-Dirac integral for SKB model is integrated by left Riemann integral method. A concept of significant digits of relative error is involved to determine the accuracy of calculation. Furthermore, a combined program of "For" and "While" is coded to set up an iteration for refining the reduced Fermi level. To easily obtain the quality factor, we re-derive the expression into a formula related

SUBMITTER: Lin FH 

PROVIDER: S-EPMC9054765 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature