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

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• 作者：Pedro Henrique de Oliveira Neto ; Demétrio A. da Silva Filho ; Luiz F. Roncaratti ; Paulo H. Acioli ; Geraldo Magela e Silva
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：July 14, 2016
• 年：2016
• 卷：120
• 期：27
• 页码：4923-4927
• 全文大小：312K
• 年卷期：0
• ISSN：1520-5215

文摘

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.