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本文介绍了作者在有机材料热电性质的第一性原理计算方面取得的进展。提出了一套组合算法,在玻尔兹曼输运理论框架下,应用形变势模型得到电子弛豫时间,结合第一性原理的能带结构计算,得到电子的电导、热导以及赛贝克系数,从而可以不依赖于任何经验参数,预测材料的热电优值。作者对P3HT单链的热电性质做了研究,结果表明在室温下,导电高分子具有作为优良热电材料的潜能。
This article presents the author’s progress in the first principles calculations of the thermoelectric properties of organic materials. A combinatorial algorithm is proposed. Under the framework of Boltzmann transport theory, the electronic relaxation time is obtained by using the deformation potential model. The band structure of the first-principles calculations are combined to obtain the electron conductance, thermal conductance and the Seebeck coefficient , Which can not rely on any empirical parameters, predict the material thermoelectric gifted value. The authors investigated the thermoelectric properties of P3HT single-stranded chains. The results show that at room temperature, conductive polymers have the potential of being excellent thermoelectric materials.