An efficient algorithm to calculate intrinsic thermoelectric parameters based on Landauer approach

Abstract

The Landauer approach provides a conceptually simple way to calculate the intrinsic thermoelectric (TE) parameters of materials from the ballistic to the diffusive transport regime. The approach relies on the calculation of the number of propagating modes and the mean free path for each mode. The modes are calculated from the energy dispersion (E(k)) of the materials, which require heavy computation and are often restricted to energy relations on sparse momentum (k) grids. Here an efficient method to calculate the distribution of modes (DOM) from a given E(k) relationship is presented. The two main features of this algorithm are: (i) its ability to work on sparse dispersion data, and (ii) creation of an energy grid for the DOM that is almost independent of the dispersion data therefore allowing for efficient and fast calculation of TE parameters. The effect of K-grid sparsity on the compute time for DOM and on the sensitivity of the calculated TE results are provided. The algorithm calculates the TE parameters within 5% accuracy when the K-grid sparsity is increased up to 60% for all the dimensions (3D, 2D and 1D). The time taken for the DOM calculation is strongly influenced by the transverse K density (K perpendicular to transport direction) but is almost independent of the transport K density (along the transport direction). The DOM and TE results from the algorithm are bench-marked with, (i) analytical calculations for parabolic bands, and (ii) realistic electronic and phonon results for Bi2Te3.