Title:
Electronic properties of silole-based organic semiconductors
Electronic properties of silole-based organic semiconductors
| dc.contributor.advisor | en_US | |
| dc.contributor.author | Risko, Chad | en_US |
| dc.contributor.author | Kushto, G. P. | en_US |
| dc.contributor.author | Kafafi, Z. H. | en_US |
| dc.contributor.author | Brédas, Jean-Luc | en_US |
| dc.contributor.corporatename | Georgia Institute of Technology. Center for Organic Photonics and Electronics | en_US |
| dc.contributor.corporatename | Georgia Institute of Technology. School of Chemistry and Biochemistry | en_US |
| dc.contributor.corporatename | Naval Research Laboratory (U.S.). Optical Sciences Division | en_US |
| dc.date.accessioned | 2013-04-10T20:30:28Z | |
| dc.date.available | 2013-04-10T20:30:28Z | |
| dc.date.issued | 2004-11 | |
| dc.description | © 2004 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.1804155 | en_US |
| dc.description | DOI: 10.1063/1.1804155 | en_US |
| dc.description | Erratum: The third author’s name was misspelled in the original article. The correct spelling is Z. H. Kafafi. | en_US |
| dc.description.abstract | We report on a detailed quantum-chemical study of the geometric structure and electronic properties of 2,5-bis(6′-(2′,2″-bipyridyl))-1,1-dimethyl-3,4-diphenylsilole (PyPySPyPy) and 2,5-di- (3-biphenyl)-1,1-dimethyl-3,4-diphenylsilole (PPSPP). These molecular systems are attractive candidates for application as electron-transport materials in organic light-emitting devices. Density Functional Theory (DFT), time-dependent DFT, and correlated semiempirical (ZINDO/CIS) calculations are carried out in order to evaluate parameters determining electron-transport and optical characteristics. Experimental data show that PyPySPyPy possesses an electron-transport mobility that is significantly greater than PPSPP, while PPSPP has a significantly larger photoluminescence quantum yield; however, the theoretical results indicate that the two systems undergo similar geometric transformations upon reduction and have comparable molecular orbital structures and energies. This suggests that intermolecular interactions (solid-state packing, electronic coupling) play significant roles in the contrasting performance of these two molecular systems. | en_US |
| dc.identifier.citation | Risko, Chad and Kushto, G. P. and Kafafi, Z. H. and Brédas, Jean-Luc, "Electronic properties of silole-based organic semiconductors," Journal of Chemical Physics, 121, 18 (November 2004) | en_US |
| dc.identifier.doi | 10.1063/1.1804155 | |
| dc.identifier.doi | 10.1063/1.1854624 (erratum) | |
| dc.identifier.doi | DOI (erratum): 10.1063/1.1854624 | en_US |
| dc.identifier.issn | 0021-9606 | |
| dc.identifier.uri | http://hdl.handle.net/1853/46708 | |
| dc.publisher | Georgia Institute of Technology | en_US |
| dc.publisher.original | American Institute of Physics | en_US |
| dc.subject | Quantum chemistry | en_US |
| dc.subject | Organic compounds | en_US |
| dc.subject | Electron mobility | en_US |
| dc.subject | Density functional theory | en_US |
| dc.subject | Photoluminescence | en_US |
| dc.subject | Molecular configurations | en_US |
| dc.subject | Semiconductor thin films | en_US |
| dc.title | Electronic properties of silole-based organic semiconductors | en_US |
| dc.type | Text | |
| dc.type.genre | Article | |
| dspace.entity.type | Publication | |
| local.contributor.author | Brédas, Jean-Luc | |
| local.contributor.corporatename | Center for Organic Photonics and Electronics | |
| relation.isAuthorOfPublication | 4d846669-7bb3-480a-8267-9b1cd9ff38d2 | |
| relation.isOrgUnitOfPublication | 43f8dc5f-0678-4f07-b44a-edbf587c338f |