Understanding the Temperature Dependence of the Seebeck Coefficient from First-Principles Band Structure Calculations for Organic Thermoelectric Materials  

作　　者：Ran Liu Yufei Ge Dong Wang Zhigang Shuai 

机构地区：[1]MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering,Department of Chemistry,Tsinghua University,Beijing 100084

出　　处：《CCS Chemistry》2021年第10期1477-1483,共7页中国化学会会刊（英文）

基　　金：supported by the National Natural Science Foundation of China through the project“Science Center for Luminescence from Molecular Aggregates”(SCELMA;grant no.201788102);the Ministry of Science and Technology of China through the National Key R&D Plan(grant no.2017YFA0204501).

摘　　要：The Seebeck effect measures the electric potential built up in materials under a temperature gradient.For organic thermoelectric materials,the Seebeck coefficient shows more complicated temperature dependence than conventional systems,with both monotonic increases and nonmonotonic behavior,that is,first increasing and then decreasing.The mechanism behind the phenomenon is intriguing.Through first-principles calculations coupled with the Boltzmann transport equation,we demonstrate typical trends of the Seebeck coefficient with respect to temperature through band structure analysis.

关 键 词：org anic thermoelectric materials See-beck coefficient band structure calculation ambi-polar t he rmoe lectric trans port Boltzmann tr ansport equation 

分 类 号：TB34[一般工业技术—材料科学与工程]