Density Functional Theory of the Seebeck coefficient in the Coulomb blockade regime

Kaike Yang, Enrico Perfetto, Stefan Kurth, Gianluca Stefanucci, Roberto D'Agosta

Published 2015-12-23Version 1

The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the Landauer-B\"uttiker approach to quantum transport. This combination, however, suffers from serious drawbacks for devices in the Coulomb blockade regime. We show how to cure the theory through a simple correction in terms of the {\em temperature derivative} of the exchange correlation potential. Our results compare well with both rate equations and experimental findings on carbon nanotubes.