A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors
文献类型：期刊论文
| 作者 | Liu, Na1; Huang, Jin-Dou2,3; Ma, Huipeng1 |
| 刊名 | SCIENTIFIC REPORTS
 |
| 出版日期 | 2017-03-23 |
| 卷号 | 7 |
| ISSN号 | 2045-2322 |
| DOI | 10.1038/s41598-017-00410-6 |
| 文献子类 | Article |
| 英文摘要 | We systematically studied the electronic structures and conducting properties of rubrene and its derivatives reported recently, and disscussed the influences of electron-withdrawing groups and chemical oxidation on the reorganization energies, crystal packing, electronic couplings, and charge injection barrier of rubrene. Hirshfeld surface analysis and quantum-chemical calculations revealed that the introduction of CF3 groups into rubrene decreases the H... H repulsive interaction and increases intermolecular F... H/H... F attractive interactions, which resulted in the tight packing arrangement and the increase of the electronic couplings, and finally cause the higer intrinsic holemobility in bis(trifluoromethyl)-dimethyl-rubrene crystal (mu(h) = 19.2 cm(2) V-1 s(-1)) than in rubrene crystal (mu(h) = 15.8 cm(2) V-1 s(-1)). In comparison, chemical oxidation reduces charge-carrier mobility of rubrene crystal by 2 similar to 4 orders of magnitude and increased the hole and electron injection barrier, which partly explains the rubrene-based field-effect transistor performance degrades upon exposure to air. Furthermore, we also discussed the influence of structural parameters of carbon nanotube (CNT) electrode on charge injection process, which suggests that the regulation of CNT diameters and increasing in thickness is an effective strategy to optimize CNT work functions and improve n-type OFET performances based on these organic materials. |
| WOS关键词 | CHARGE-TRANSPORT PROPERTIES ; MOLECULAR-CRYSTALS ; INTERMOLECULAR INTERACTIONS ; PENTACENE DERIVATIVES ; SEMICONDUCTORS ; MOBILITIES ; HOLE ; NANOTUBES ; OLIGOMERS ; MODE |
| WOS研究方向 | Science & Technology - Other Topics |
| 语种 | 英语 |
| WOS记录号 | WOS:000397096300012 |
| 出版者 | NATURE PUBLISHING GROUP |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169458]  |
| 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 |
| 通讯作者 | Huang, Jin-Dou; Ma, Huipeng |
| 作者单位 | 1.Dalian Med Univ, Coll Med Lab Sci, Dalian 116044, Peoples R China 2.Dalian Nationalities Univ, Sch Phys & Mat Engn, Key Lab New Energy & Rare Earth Resource Utilizat, State Ethn Affairs Commiss, Dalian 116600, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Na,Huang, Jin-Dou,Ma, Huipeng. A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors[J]. SCIENTIFIC REPORTS,2017,7. |
| APA | Liu, Na,Huang, Jin-Dou,&Ma, Huipeng.(2017).A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors.SCIENTIFIC REPORTS,7. |
| MLA | Liu, Na,et al."A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors".SCIENTIFIC REPORTS 7(2017). |
入库方式： OAI收割
来源：大连化学物理研究所
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