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Theoretical study of substituent effect on the charge mobility of 2,5-bis(trialkylsilylethynyl)-1,1,3,4-tetraphenylsiloles |
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| Authors: | ZuJin Zhao DanDan Liu Jacky Wing Yip Lam Ping Lu Bing Yang YuGuang Ma Ben Zhong Tang |
| Institution: | 1. Department of Chemistry, The Hong Kong University of Science & Technology, Hong Kong, China 2. State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun, 130012, China 3. Department of Polymer Science and Engineering, Zhejiang University, Hangzhou, 310027, China |
| Abstract: | The theoretical calculation of the charge mobility of 2,5-bis(trialkylsilylethynyl)-1,1,3,4-tetraphenylsiloles is presented. B3LYP/6-31* calculations demonstrated that these silole molecules possessed large coupling matrix elements and reorganization energies for electron and hole transfers and high electron mobilities. The bulkiness of the trialkyl substituents influenced the charge mobility of the silole molecules, with the smaller trimethyl group imparting higher charge mobility than triethyl and triisopropyl substituents. |
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