Electronic properties of silole-based organic semiconductors.
Title | Electronic properties of silole-based organic semiconductors. |
Publication Type | Journal Article |
Year of Publication | 2004 |
Journal | The Journal of chemical physics |
Volume | 121 |
Issue | 18 |
Pagination | 9031-8 |
Date Published | 2004 |
ISSN | 0021-9606 |
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. |
URL | https://pubs.aip.org/aip/jcp/article-lookup/doi/10.1063/1.1804155 |
DOI | 10.1063/1.1804155 |
Short Title | J Chem Phys |