First-principles investigations on the anisotropic charge transport in 4,4 '-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1 '-biphenyl single crystal
文献类型：期刊论文
| 作者 | Lin, Lili1,2; Li, Xin2; Tian, Guangjun2; Geng, Hua3; Shuai, Zhigang4; Luo, Yi2,5 |
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2014-08-06 |
| 卷号 | 133期号:9 |
| 关键词 | Organic Electronics Carrier Mobility Charge Transfer Master Equation Crystal Anisotropy |
| ISSN号 | 1432-881X |
| DOI | 10.1007/s00214-014-1551-0 |
| 英文摘要 | We applied the master equation method to investigate the anisotropic transport property of the 4,4'-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1'-biphenyl molecular crystal based on first-principles calculation. It is found that the hole mobility has the largest value along the [100] direction, while electrons have the best transport property along the [010] direction. The anisotropic transport property was found to have close relationship with the charge transfer integral which is determined by the molecular stacking network in the crystals as well as the intermolecular frontier orbital overlap. In addition, the effect of the charge carrier density and the electronic field on the charge transport was also studied, and little effect was found except that the density is larger than 0.01 and the electronic field is increased to 1.0 x 106 V/cm. The kinetic Monte Carlo simulation method has also been used to study the anisotropic charge transport property, and consistent results were obtained as with the master equation method. |
| 语种 | 英语 |
| WOS记录号 | WOS:000340459100001 |
| 出版者 | SPRINGER |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/50359]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | 1.Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China 2.Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem & Biol, S-10691 Stockholm, Sweden 3.Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing Natl Lab Mol Sci BNLMS, Beijing 100190, Peoples R China 4.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China 5.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lin, Lili,Li, Xin,Tian, Guangjun,et al. First-principles investigations on the anisotropic charge transport in 4,4 '-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1 '-biphenyl single crystal[J]. THEORETICAL CHEMISTRY ACCOUNTS,2014,133(9). |
| APA | Lin, Lili,Li, Xin,Tian, Guangjun,Geng, Hua,Shuai, Zhigang,&Luo, Yi.(2014).First-principles investigations on the anisotropic charge transport in 4,4 '-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1 '-biphenyl single crystal.THEORETICAL CHEMISTRY ACCOUNTS,133(9). |
| MLA | Lin, Lili,et al."First-principles investigations on the anisotropic charge transport in 4,4 '-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1 '-biphenyl single crystal".THEORETICAL CHEMISTRY ACCOUNTS 133.9(2014). |
入库方式： OAI收割
来源：化学研究所
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