Advances in theoretical calculations of organic thermoelectric materials

作     者：Shaohua Zhang Liyao Liu Yingqiao Ma Chong-an Di Shaohua Zhang;Liyao Liu;Yingqiao Ma;Chong-an Di

作者机构：Beijing National Laboratory for Molecular SciencesCAS Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China School of Chemical SciencesUniversity of Chinese Academy of SciencesBeijing 100049China 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2024年第35卷第8期

页      面：112-127页

核心收录：

学科分类：08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：support from the National Natural Science Foundation of China(Nos.22125504,22305253,62205347) the Beijing Natural Science Foundation(No.Z220025) the K.C.Wong Education Foundation(No.GJTD-2020-02) 

主　　题：Organic thermoelectricity Theoretical study Organic semiconductor Structure-property relation Single-molecular device 

摘      要：Organic thermoelectric(OTE)materials and devices have garnered significant attention in the past decade for flexible and wearable *** to the numerous combinations of different backbones,side chains,and functional groups for polymer molecules,further efficient developments of high perfor-mance OTEs rely on reverse and rational molecular design as well as fundamental understanding to the structure-property relationship,which both require precise theoretical ***,many theo-retical efforts and progresses have been made to predict TE properties and develop high performance OTE ***,we present first the general methods and principles for OTE theoretical ***,the latest theoretical advances regarding the effects of molecular design,chemical dop-ing,ambipolar charge transport etc.,to TE conversion are carefully *** theoretical advances not only significantly deepen the fundamental understanding of OTEs,but also provide precise guidance to the molecular design of OTE ***,we propose several perspectives for future theoretical investigations of OTEs.