The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study
文献类型：期刊论文
| 作者 | Tang Ling1; Long MengQiu1; Wang Dong1; Shuai ZhiGang1,2 |
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
 |
| 出版日期 | 2009-10-01 |
| 卷号 | 52期号:10页码:1646-1652 |
| 关键词 | Mobility Acoustic Phonon Scattering Boltzmann Equation Organic Materials |
| ISSN号 | 1006-9291 |
| DOI | 10.1007/s11426-009-0244-3 |
| 英文摘要 | The electron-acoustic phonon scattering for charge transport in organic semiconductors has been studied by first-principles density functional theory and the Boltzmann transport equation with relaxation time approximation. Within the framework of deformation-potential theory, the electron-longitudinal acoustic phonon scattering probability and the corresponding relaxation time have been obtained for oligoacene single crystals (naphthalene, anthracene, tetracene and pentacene). Previously, the electron-optic phonon scattering mechanism has been investigated through Holstein-Peierls model coupled with DFT calculations for naphthalene. Numerical results indicate that the acoustic phonon scattering intensity is about 3 times as large as that for the optic phonon and the obtained mobility is in much better agreement with the result of the experiment done for ultrapure single crystals. It is thus concluded that for closely packed molecular crystal where the electron is partly delocalized, acoustic phonon scattering mechanism prevails in the charge transport. Moreover, it is found that the intrinsic electron mobility is even larger than hole mobility. A frontier orbital overlap analysis can well rationalize such behavior. |
| 语种 | 英语 |
| WOS记录号 | WOS:000271168500015 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/67111]  |
| 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, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tang Ling,Long MengQiu,Wang Dong,et al. The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2009,52(10):1646-1652. |
| APA | Tang Ling,Long MengQiu,Wang Dong,&Shuai ZhiGang.(2009).The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study.SCIENCE IN CHINA SERIES B-CHEMISTRY,52(10),1646-1652. |
| MLA | Tang Ling,et al."The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study".SCIENCE IN CHINA SERIES B-CHEMISTRY 52.10(2009):1646-1652. |
入库方式： OAI收割
来源：化学研究所
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