Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents
文献类型：期刊论文
| 作者 | Zhang, Xiao-Yu1,2; Huang, Jin-Dou2; Yu, Juan-Juan1; Li, Peng2; Zhang, Wei-Ping1; Frauenheim, Thoma3 |
| 刊名 | physical chemistry chemical physics
 |
| 出版日期 | 2015 |
| 卷号 | 17期号:38页码:25463-25470 |
| 英文摘要 | in this study, the electron-transfer properties of alkynylated indenofluorene-diones with various substituents (sime3, sipr3, and siph3) that function as n-type organic semiconductors were comparatively investigated at the first-principles dft level based on the marcus-hush theory. the reorganization energies are calculated by the adiabatic potential-energy surface method, and the coupling terms are evaluated through a direct adiabatic model. the maximum value of the electron-transfer mobility of sipr3 is 0.485 cm(2) v-1 s(-1), which appears at the orientation angle of the conducting channel on the reference plane a-b near to 172 degrees/352 degrees. the predicted maximum electron mobility value of sipr3 is nearly 26 times larger than that of siph3. this may be attributed to the largest number of intermolecular pi-pi interactions. in addition, the mobilities in all three crystals show remarkable anisotropic behavior. the calculated results indicate that sipr3 could be an ideal candidate as a high-performance n-type organic semiconductor material. our investigations not only give us an opportunity to completely understand the charge transport mechanisms, but also provide guidelines for designing materials for electronic applications. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | field-effect transistors ; thin-film transistors ; charge-transport properties ; sensitized solar-cells ; light-emitting-diodes ; single-crystal ; heterocyclic oligomers ; oligothiophene films ; hopping transport ; hole mobilities |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000361697400096 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146563]  |
| 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.Dalian Univ Technol, Sch Mat Sci & Engn, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ Bremen, Bremen Ctr Computat Mat Sci, D-28359 Bremen, Germany |
| 推荐引用方式 GB/T 7714 | Zhang, Xiao-Yu,Huang, Jin-Dou,Yu, Juan-Juan,et al. Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents[J]. physical chemistry chemical physics,2015,17(38):25463-25470. |
| APA | Zhang, Xiao-Yu,Huang, Jin-Dou,Yu, Juan-Juan,Li, Peng,Zhang, Wei-Ping,&Frauenheim, Thoma.(2015).Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents.physical chemistry chemical physics,17(38),25463-25470. |
| MLA | Zhang, Xiao-Yu,et al."Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents".physical chemistry chemical physics 17.38(2015):25463-25470. |
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来源：大连化学物理研究所
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