First-Principles Investigation of the Electronic and Conducting Properties of Oligothienoacenes and their Derivatives
文献类型：期刊论文
| 作者 | Huang, Jin-Dou1,2; Wen, Shu-Hao1; Han, Ke-Li1 |
| 刊名 | chemistry-an asian journal
 |
| 出版日期 | 2012-05-01 |
| 卷号 | 7期号:5页码:1032-1040 |
| 关键词 | density functional calculations oligothienoacenes oxidation semiconductors substituent effects |
| 产权排序 | 1,1 |
| 通讯作者 | 韩克利 |
| 英文摘要 | herein, we calculated reorganization energies, vertical ionization energies, electron affinities, and homolumo gaps of fused thiophenes and their derivatives, and analyzed the influence of different substituents on their electronic properties. furthermore, we simulated the angular resolution anisotropic mobility for both electron- and hole-transport, based on quantum-chemical calculations combined with the marcushush electron-transfer theory. we showed that: 1) styrene-group substitution can effectively elevate the homo energy level and lower the lumo energy level, and therefore lower both the hole- and electron-injection barriers; and 2) chemical oxidation of the thiophene ring can significantly improve the semiconductor properties of the fused oligothiophenes through a decrease of the injection barrier and an increase in the charge-transfer mobility for electrons but without lowering their hole-transfer mobilities, which suggests that it may be a promising way to convert p-type semiconductors into ambipolar or n-type semiconductor materials. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | field-effect transistors ; thin-film transistors ; molecular organic semiconductors ; charge-transport parameters ; fused thiophenes ; high-performance ; hole mobilities ; 7 rings ; design ; pentathienoacene |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000303239700027 |
| 公开日期 | 2013-10-11 |
| 源URL | [http://159.226.238.44/handle/321008/118442]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Jin-Dou,Wen, Shu-Hao,Han, Ke-Li. First-Principles Investigation of the Electronic and Conducting Properties of Oligothienoacenes and their Derivatives[J]. chemistry-an asian journal,2012,7(5):1032-1040. |
| APA | Huang, Jin-Dou,Wen, Shu-Hao,&Han, Ke-Li.(2012).First-Principles Investigation of the Electronic and Conducting Properties of Oligothienoacenes and their Derivatives.chemistry-an asian journal,7(5),1032-1040. |
| MLA | Huang, Jin-Dou,et al."First-Principles Investigation of the Electronic and Conducting Properties of Oligothienoacenes and their Derivatives".chemistry-an asian journal 7.5(2012):1032-1040. |
入库方式： OAI收割
来源：大连化学物理研究所
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