Theoretical Study of Charge Carrier Transport in Organic Semiconductors of Tetrathiafulvalene Derivatives

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• 作者：Huixue Li ; Renhui Zheng ; Qiang Shi
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：June 7, 2012
• 年：2012
• 卷：116
• 期：22
• 页码：11886-11894
• 全文大小：454K
• 年卷期：v.116,no.22(June 7, 2012)
• ISSN：1932-7455

文摘

The density functional theory and hopping model were employed to calculate the charge carrier mobility of four planar polycyclic aromatic hydrocarbon fused tetrathiafulvalene derivatives. The effect of halogen substitution and nitrogen substitution were also investigated. Dinaphtho-tetrathiafulvalene (DN-TTF) and diquinoxalino-tetrathiafulvalene (DQ-TTF) were revealed to be primarily hole transport materials due to their high electron injection barrier relative to the work function of the Au electrode. Halogen substituted TFDQ-TTF and TClDQ-TTF were found to have lower HOMO and LUMO energy levels, such that the electron injection barriers are lowered and the hole injection barriers are elevated. The large transfer integral and small reorganization energy for electron transport also suggest that they have relatively large electron mobilities. The calculated results were in good agreement with the experiment ones. Our result shows that withdraw-electron groups introduced in aromatic fused tetrathiafulvalene derivatives is a rational way to obtain good n-type organic semiconductors.