ICCAS OpenIR
First-principles investigation of organic semiconductors for thermoelectric applications
Wang, Dong1; Tang, Ling1; Long, Mengqiu1; Shuai, Zhigang1,2
2009-12-14
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume131Issue:22
AbstractFirst-principles band structure calculations coupled with the Boltzmann transport theory are used to study the thermoelectric properties in pentacene and rubrene crystals. In the constant relaxation time and rigid band approximations, the electronic contribution to the Seebeck coefficient is obtained. The absolute value of Seebeck coefficient and its temperature and carrier density dependences are in quantitative agreement with the recent field-effect-modulated measurement. The dimensionless thermoelectric figure of merit is further evaluated based on the calculated transport coefficients and experimental parameters. The peak values of figure of merit in pentacene fall in the range of 0.8-1.1, which are close to those of the best bulk thermoelectric materials. Our investigations show that organic semiconductors can be potentially good thermoelectric materials for near-room-temperature applications.
KeywordAb Initio Calculations Band Structure Carrier Density Organic Semiconductors Seebeck Effect
DOI10.1063/1.3270161
Indexed BySCI
Language英语
WOS IDWOS:000272803000061
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:51[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68268
Collection中国科学院化学研究所
Corresponding AuthorShuai, Zhigang
Affiliation1.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Key Lab Organ Solids, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Wang, Dong,Tang, Ling,Long, Mengqiu,et al. First-principles investigation of organic semiconductors for thermoelectric applications[J]. JOURNAL OF CHEMICAL PHYSICS,2009,131(22).
APA Wang, Dong,Tang, Ling,Long, Mengqiu,&Shuai, Zhigang.(2009).First-principles investigation of organic semiconductors for thermoelectric applications.JOURNAL OF CHEMICAL PHYSICS,131(22).
MLA Wang, Dong,et al."First-principles investigation of organic semiconductors for thermoelectric applications".JOURNAL OF CHEMICAL PHYSICS 131.22(2009).
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