A first-principles study of the Nernst effect in doped polymer  

作　　者：Shaohua Zhang Xiaojuan Dai Wei Hao Liyao Liu Yingqiao Ma Ye Zou Jia Zhu Chong-an Di 

机构地区：[1]Beijing National Laboratory for Molecular Sciences,CAS Key Laboratory of Organic Solids,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China [2]School of Chemical Sciences,University of Chinese Academy of Sciences,Beijing 100049,China [3]Laboratory of Theoretical and Computational Nanoscience,CAS Center for Excellence in Nanoscience,National Center for Nanoscience and Technology,Chinese Academy of Sciences,Beijing 100190,China

出　　处：《Chinese Chemical Letters》2024年第12期273-277,共5页中国化学快报（英文版）

基　　金：financial support from the National Natural Science Foundation of China(Nos.22125504,22175186,62205347,22305253,62075224,22021002 and 21805285);the Natural Science Foundation of Beijing(No.Z220025);the K.C.Wong Education Foundation(No.GJTD-2020-02)。

摘　　要：Since the discovery of the Nernst effect in 19th century,it has been an important transverse thermoelectric charge transport phenomenon in solid states.Conjugated polymers have recently attracted great attention as promising optoelectronic materials.However,the Nernst effect is yet to be explored for conducting polymers.Here,we report the first theoretical investigations of the Nernst effect in doped conducting polymers by first-principles calculations under the frame work of Fermi-liquid theory.Specifically,the Nernst coefficients of PBTTT are found to be ranging from 0.0029 to 0.039μV K^(-1)T^(-1).They are monotonically decreased with the doping level due to both much enhanced Fermi energy and the decreased charge mobility at high doping level.Our theoretical findings not only enhance our fundamental understanding of the doping mechanism that controls the charge transport properties of conducting polymers,but more importantly,they also offer initial predictions of the transverse thermoelectric conversion capability of conducting polymers.These predictions are crucial for the development of future flexible thermoelectric applications based on the Nernst effect.

关 键 词：Nernst effect Fermi-liquid theory Conjugated polymers Theoretical calculation Doping mechanisms 

分 类 号：O631[理学—高分子化学]