Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials
文献类型：期刊论文
| 作者 | Huang, Jin-Dou2,3; Zhao, Jinfeng3; Yu, Kun1; Huang, Xiaohua1; Cheng, Shi-Bo4; Ma, Huipeng1 |
| 刊名 | Acta crystallographica section b-structural science crystal engineering and materials
 |
| 出版日期 | 2018-12-01 |
| 卷号 | 74页码:705-711 |
| 关键词 | Indeno[1,2-b] fluorene-6,12-dione-based molecules Intrinsic hole mobility Intrinsic electron mobility Electronic spectra Density functional theory (dft) Structure-function relationship |
| ISSN号 | 2052-5206 |
| DOI | 10.1107/s2052520618013550 |
| 通讯作者 | Ma, huipeng(hpma@dlmedu.edu.cn) |
| 英文摘要 | The conducting and optical properties of a series of indeno[1,2-b] fluorene-6,12-dione (ifd)-based molecules have been systematically studied and the influences of butyl, butylthio and dibutylamino substituents on the reorganization energies, intermolecular electronic couplings and charge-injection barriers of ifd have been discussed. the quantum-chemical calculations combined with electron-transfer theory reveal that the incorporation of sulfur-linked side chains decreases reorganization energy associated with hole transfer and optimizes intermolecular pi-pi stacking, which results in excellent ambipolar charge-transport properties (mu(h) = 1.15 cm(2) v-1 s(-1) and mu(e) = 0.08 cm(2) v-1 s(-1)); in comparison, addition of dibutylamino side chains increases intermolecular steric interactions and hinders perfect intermolecular pi-pi stacking, which results in the weak electronic couplings and finally causes the low intrinsic hole mobility (mu(h) = 0.01 cm(2) v-1 s(-1)). furthermore, electronic spectra of butyl-ifd, butylthio-ifd and dibutylamino-ifd were simulated and compared with the reported experimental data. calculations demonstrate that ifd-based molecules possess potential for developing novel infrared and near-infrared probe materials via suitable chemical modifications. |
| WOS关键词 | PROTON-TRANSFER MECHANISMS ; ORGANIC SEMICONDUCTORS ; DERIVATIVES ; MOBILITIES ; DESIGN |
| WOS研究方向 | Chemistry ; Crystallography |
| WOS类目 | Chemistry, Multidisciplinary ; Crystallography |
| 语种 | 英语 |
| WOS记录号 | WOS:000452796800022 |
| 出版者 | INT UNION CRYSTALLOGRAPHY |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372991 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Ma, Huipeng |
| 作者单位 | 1.Dalian Med Univ, Coll Med Lab Sci, Dalian 116044, Peoples R China 2.Dalian Nationalities Univ, Key Lab New Energy & Rare Earth Resource Utilizat, Key Lab Photosensit Mat & Devices Liaoning Prov, State Ethn Affairs Commiss,Sch Phys & Mat Engn, Dalian 116600, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 4.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Jin-Dou,Zhao, Jinfeng,Yu, Kun,et al. Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials[J]. Acta crystallographica section b-structural science crystal engineering and materials,2018,74:705-711. |
| APA | Huang, Jin-Dou,Zhao, Jinfeng,Yu, Kun,Huang, Xiaohua,Cheng, Shi-Bo,&Ma, Huipeng.(2018).Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials.Acta crystallographica section b-structural science crystal engineering and materials,74,705-711. |
| MLA | Huang, Jin-Dou,et al."Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials".Acta crystallographica section b-structural science crystal engineering and materials 74(2018):705-711. |
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来源：大连化学物理研究所
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