Journal
SCIENCE CHINA-CHEMISTRY
Volume 53, Issue 11, Pages 2311-2317Publisher
SCIENCE PRESS
DOI: 10.1007/s11426-010-4079-8
Keywords
silole; theoretical calculation; substitution effect; electronic structure; charge mobility
Categories
Funding
- Research Grants Council of Hong Kong [602707, 601608, ITP/008/09NP, 603505]
- National Natural Science Foundation of China [20634020]
- Ministry of Science and Technology of China [2002CD613401]
- CAO GuangBiao Foundation of Zhejiang University
Ask authors/readers for more resources
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 Methyl and triisopropyl substituents.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available