Relating electronic structure to thermoelectric device performance

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.