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学科主题物理化学
First-Principles Investigation of the Electronic and Conducting Properties of Oligothienoacenes and their Derivatives
Huang, Jin-Dou1,2; Wen, Shu-Hao1; Han, Ke-Li1; Han KL(韩克利)
关键词Density Functional Calculations Oligothienoacenes Oxidation Semiconductors Substituent Effects
刊名CHEMISTRY-AN ASIAN JOURNAL
2012-05-01
DOI10.1002/asia.201100904
7期:5页:1032-1040
收录类别SCI
文章类型Article
部门归属11
项目归属1101
产权排名1,1
WOS标题词Science & Technology ; Physical Sciences
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
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.
语种英语
WOS记录号WOS:000303239700027
引用统计
被引频次:25[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/118442
专题中国科学院大连化学物理研究所
通讯作者Han KL(韩克利)
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,et al. 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,&韩克利.(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.
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