| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Halopentacenes: Promising Candidates for Organic Semiconductors |
| DU Gong-He1, REN Zhao-Yu1, GUO Ping2, ZHENG Ji-Ming1 |
| 1Institute of Photonics and Photon-Technology, Northwest University, Xi'an 7100692Department of Physics, Northwest University, Xi'an 710069 |
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| Cite this article: |
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DU Gong-He, REN Zhao-Yu, GUO Ping et al 2009 Chin. Phys. Lett. 26 077101 |
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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.
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| Keywords:
71.15.Mb
61.82.Fk
78.66.Li
74.25.Jb
34.70.+e
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Received: 04 November 2008
Published: 02 July 2009
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.82.Fk
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(Semiconductors)
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78.66.Li
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(Other semiconductors)
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74.25.Jb
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(Electronic structure (photoemission, etc.))
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34.70.+e
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(Charge transfer)
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