Theoretical Design of 蟺-Conjugated Heteropolycyclic Compounds Containing a Tricoordinated Boron Center
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- 作者：Truong Ba Tai ; Vu Thi Thu Huong ; Minh Tho Nguyen
- 刊名：The Journal of Physical Chemistry C
- 出版年：2013
- 出版时间：July 25, 2013
- 年：2013
- 卷：117
- 期：29
- 页码：14999-15008
- 全文大小：513K
- 年卷期：v.117,no.29(July 25, 2013)
- ISSN：1932-7455
文摘
Heteropolycyclic compounds have been emerging as promising materials for electronic organic devices. In this context, structural features and charge transport properties of triarylborane 1, which was experimentally synthesized, and its derivatives 2鈥?b>5 are investigated using ab initio calculations. The FMO energy levels predicted by using the SMD/IEF-PCM solvation model reveal that all compounds 1鈥?b>5 have high oxidation stability. Triarylborane 1 possesses good hole and electron transport characters with hole mobility of 2.97 脳 10鈥? cm2 V鈥? s鈥? and electron mobility of 1.96 cm2 V鈥? s鈥?. Substitution of 鈭扖(CH3)2 groups of 1 by functional groups of 鈭扤H, 鈭扥 and 鈭扴 reduces reorganization energies for hole and increases rates of hole hopping and lowers energy barriers for gold electrode of derivatives 3鈥?b>5. On the basis of the predicted results, we suggest that these compounds 1鈥?b>5 are good candidates for efficient p-type semiconductors.