Optical and Electrical Properties of Triphenylamine Derivatives for Dye-sensitized Solar Cells and Designing of Novel Molecule
文献类型：期刊论文
| 作者 | Chen Jun1; Wang Ming2 |
| 刊名 | CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
 |
| 出版日期 | 2013-06-01 |
| 卷号 | 29期号:3页码:584-588 |
| 关键词 | Molecular Design Time-dependent Density Functional Theory Dye-sensitized Solar Cell Electronic Structure Calculation |
| ISSN号 | 1005-9040 |
| DOI | 10.1007/s40242-013-2213-9 |
| 英文摘要 | With density functional theory(DFT) method, the optimization of molecular configurations and the calculation of frontier molecular orbitals were achieved for triphenylamine(TPA)-based dye-sensitized solar cell materials at the B3LYP/6-31G(d, p) level. Time-dependent density functional theory(TD-DFT) was applied to calculating the probability of the transition from the ground state to the excited state. And UV-Vis absorption spectra were derived with Franck-Condon approximation. The conjugation length, substitution groups and spatial effects show a slight influence on the dihedral angle of the TPA group. The increase of conjugation length may cause a smaller energy gap as well as a higher highest occupied molecular orbital(HOMO) and a lower lowest unoccupied molecular orbital (LUMO). The introduction of methoxyl group and TPA group could lower the energy gap while the HOMO and LUMO were elevated in energy. |
| 语种 | 英语 |
| WOS记录号 | WOS:000320296900034 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/53705]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Chen Jun |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Key Lab Analyt Chem Living Biosyst, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen Jun,Wang Ming. Optical and Electrical Properties of Triphenylamine Derivatives for Dye-sensitized Solar Cells and Designing of Novel Molecule[J]. CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,2013,29(3):584-588. |
| APA | Chen Jun,&Wang Ming.(2013).Optical and Electrical Properties of Triphenylamine Derivatives for Dye-sensitized Solar Cells and Designing of Novel Molecule.CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,29(3),584-588. |
| MLA | Chen Jun,et al."Optical and Electrical Properties of Triphenylamine Derivatives for Dye-sensitized Solar Cells and Designing of Novel Molecule".CHEMICAL RESEARCH IN CHINESE UNIVERSITIES 29.3(2013):584-588. |
入库方式： OAI收割
来源：化学研究所
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