Halopentacenes: Promising Candidates for Organic Semiconductors |
| |
| Authors: | DU Gong-He REN Zhao-Yu GUO Ping ZHENG Ji-Ming |
| |
| Affiliation: | Institute of Photonics and Photon-Technology, Northwest University, Xi'an 710069Department of Physics, Northwest University, Xi'an 710069 |
| |
| Abstract: | We introduce polar substituents such as F, Cl, Br into pentacene to enhance the dissolubility in common organic solvents while retaining the high charge-carrier mobilities of pentacene. Geometric structures, dipole moments, frontier molecule orbits, ionization potentials and electron affinities, as well as reorganization energies of those molecules, and of pentacene for comparison, are successively calculated by density functional theory. The results indicate that halopentacenes have rather small reorganization energies (<0.2eV), and when the substituents are in position 2 or positions 2 and 9, they are polarity molecules. Thus we conjecture that they can easily be dissolved in common organic solvents, and are promising candidates for organic semiconductors. |
| |
| Keywords: | 71 15 Mb 61 82 Fk 78 66 Li 74 25 Jb 34 70 +e |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《中国物理快报》浏览原始摘要信息 |
|
点击此处可从《中国物理快报》下载免费的PDF全文 |
|
