Relating electronic structure to thermoelectric device performance

TL;DR

This paper introduces a computational method based on Landauer theory that links detailed band structure calculations to thermoelectric device performance, enabling better design and analysis of thermoelectric materials.

Contribution

It presents a simple technique to incorporate rigorous band structure data into thermoelectric device modeling, bridging first-principles calculations with practical device design.

Findings

The method accurately benchmarks effective mass models against detailed band structures.

It enables calculation of temperature-dependent Fermi levels and transport properties.

Demonstrated on silicon, applicable to complex thermoelectric materials.

Abstract

Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in thermoelectric device design. Our, methodology, based on Landauer theory, provides a way to benchmark effective mass level models against rigorous band structures. It can also be used for determining the temperature-dependent Fermi-level from a given doping density and numerically generated density-of-states, which can then be used with the numerically generated distribution of channels to evaluate the temperature dependent electrical conductivity, thermopower, and electronic thermal conductivity. We illustrate the technique for silicon, for which well-calibrated band structure and transport data is available, but the technique is more generally suited to complex thermoelectric materials and provides an easy way to make use of first principles band structure calculations in device design.