Electronic structures of permethyloligosilane radical cations at the ground and low-lying excited states |
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| Authors: | Hiroto Tachikawa Hiroshi Kawabata |
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| Institution: | a Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
b Department of Electronic Science and Engineering, Kyoto University, Kyoto 615-8510, Japan |
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| Abstract: | The electronic structures at the ground and low-lying excited states of permethyloligosilane radical cations, Sin(CH3)2n+2+ (n = 4-7), have been investigated using DFT and ab initio calculations. The calculations showed that positive charge (hole) is delocalized along the Si-Si main chain at the ground and first excited states. On the other hand, the hole is transferred to the methyl side-chain at the second and higher excited states. From these results, it was concluded that hole can move along the Si-Si main chain at thermal conditions. Also, it was predicted that intermolecular hole hopping takes place by photo-irradiation to the permethyloligosilane radical cation. The mechanism of hole transfer was discussed on the basis of the results. |
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| Keywords: | Radical cation Oligosilane Hole transport Excited state Ab initio CIS DFT |
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