Rational design of high-efficiency thermoelectric materials with low band gap conductive polymers

A computational method for the calculation of Seebeck coefficient of a crystalline solid based on the Boltzman transport theory is described. The method was found to give semi-quantitative results in comparison with experiments. Analysis of the theoretical results reveals characteristics in the band structure that Support high thermopower. It is proposed that organic polymers may be designed to satisfy these conditions. (c) 2005 Elsevier B.V. All rights reserved.