Impact of Methylchalcogeno Substitution on the Electronic and Charge Transport Properties of Bis(methylchalcogeno)acenes
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- 作者：Lijuan Wang ; Houyu Zhang
- 刊名：Journal of Physical Chemistry C
- 出版年：2011
- 出版时间：October 27, 2011
- 年：2011
- 卷：115
- 期：42
- 页码：20674-20681
- 全文大小：995K
- 年卷期：v.115,no.42(October 27, 2011)
- ISSN：1932-7455
文摘
The electronic and charge transport properties of a series of methylchalcogeno-substituted acene derivatives are investigated via quantum chemical calculations. To gain a better understanding of the role of methylchalcogeno substitution, the results for bis(methylchalcogeno)anthracene and bis(methylthio)pentacene are compared with those for their parent oligoacenes, that is, anthracene and pentacene. The introduction of methylchalcogeno group can increase the stability of their anionic compounds and lower the injection barriers of electrons in organic electronics devices. The methylchalcogeno group also change the charge transport properties by enhancing 蟺 stacking and chalcogen鈥揷halcogen interactions. The calculations predict that the electron mobilities of bis(methylthio)anthracene and bis(methyltelluro)anthracene are 0.68 and 0.48 cm2/(V路s), respectively, which increase by a factor of 2 to 3 with respect to that of anthracene.