Advances in theoretical calculations of organic thermoelectric materials  

作　　者：Shaohua Zhang Liyao Liu Yingqiao Ma 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

出　　处：《Chinese Chemical Letters》2024年第8期112-127,共16页中国化学快报（英文版）

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).

摘　　要：Organic thermoelectric(OTE)materials and devices have garnered significant attention in the past decade for flexible and wearable electronics.Due 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 input.Recently,many theo-retical efforts and progresses have been made to predict TE properties and develop high performance OTE materials.Here,we present first the general methods and principles for OTE theoretical calculations.Subsequently,the latest theoretical advances regarding the effects of molecular design,chemical dop-ing,ambipolar charge transport etc.,to TE conversion are carefully reviewed.These theoretical advances not only significantly deepen the fundamental understanding of OTEs,but also provide precise guidance to the molecular design of OTE materials.Finally,we propose several perspectives for future theoretical investigations of OTEs.

关 键 词：Organic thermoelectricity Theoretical study Organic semiconductor Structure-property relation Single-molecular device 

分 类 号：TB34[一般工业技术—材料科学与工程]