First-principles investigation of organic semiconductors for thermoelectric applications
文献类型：期刊论文
| 作者 | Wang, Dong1; Tang, Ling1; Long, Mengqiu1; Shuai, Zhigang1,2 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2009-12-14 |
| 卷号 | 131期号:22 |
| 关键词 | Ab Initio Calculations Band Structure Carrier Density Organic Semiconductors Seebeck Effect |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.3270161 |
| 英文摘要 | First-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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000272803000061 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/68267]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | 1.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 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：化学研究所
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