Low-Temperature Seebeck Coefficients for Polaron-Driven Thermoelectric Effect in Organic Polymers

J Phys Chem A. 2016 Jul 14;120(27):4923-7. doi: 10.1021/acs.jpca.5b12524. Epub 2016 Mar 1.

Abstract

We report the results of electronic structure coupled to molecular dynamics simulations on organic polymers subject to a temperature gradient at low-temperature regimes. The temperature gradient is introduced using a Langevin-type dynamics corrected for quantum effects, which are very important in these systems. Under this condition we were able to determine that in these no-impurity systems the Seebeck coefficient is in the range of 1-3 μV/K. These results are in good agreement with reported experimental results under the same low-temperature conditions.