Impact of Stoichiometry and Fluorine Atoms on the Charge Transport of Perylene-F(4)TCNQ
Impact of Stoichiometry and Fluorine Atoms on the Charge Transport of Perylene-F(4)TCNQ
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化学计量和氟原子对苝-F(4)TCNQ 电荷传输的影响
DOI：
10.1021/acs.jpclett.9b01299
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发表时间：
2019
影响因子：
5.7
通讯作者：
Di Chong An
中科院分区：
文献类型：
--
作者：
Wang Yishan;Zheng Chengzhi;Hao Wei;Zhao Hu;Li Shuzhou;Shen Lin;Zhu Jia;Di Chong An
电荷转移络合物(CTCs)的电荷传输特性在新型光电子器件的潜在应用中起着关键作用。我们用第一性原理计算方法系统地研究了不同化学计量比的茂F4TCNQ CTCs的电荷输运性质。计算结果表明，由于3P2F4中存在较强的层间相互作用，1P1F4(perene-F4TCNQ 1：1)的载流子迁移率高于3P2F4(perene-F4TCNQ 3：2)。与perene-TCNQ CTC相比，perene-F4TCNQ CTC具有更高的载流子迁移率，这表明引入氟原子可以增强分子间的相互作用，从而提高载流子迁移率。更重要的是，用1P1F4和3P2F4基场效应晶体管进行的实验测量与理论预测是一致的。我们的研究表明，通过控制施主和受主之间的化学计量比来调节CTCs中的电荷输运性质是加速高性能有机电子材料发展的一种有前途的策略。
The charge-transport properties of charge-transfer complexes (CTCs) play a key role in the potential applications toward novel optoelectronic devices. We have systematically studied the charge-transport properties of perylene–F4TCNQ CTCs with different stoichiometric ratios by first-principles calculations. Our calculated results showed that 1P1F4(perylene–F4TCNQ 1:1) exhibits a higher charge-carrier mobility than 3P2F4(perylene–F4TCNQ 3:2) due to the strong interlayer interactions in 3P2F4. Compared with the perylene–TCNQ CTC, the higher charge-carrier mobility in perylene–F4TCNQ CTC indicates that introducing fluorine atoms can enhance the charge-carrier mobility due to stronger intermolecular interactions. More importantly, the experimental measurements carried out with 1P1F4- and 3P2F4-based field-effect transistors are consistent with the theoretical predictions. Our study reveals that tuning the charge-transport properties in CTCs by controlling the stoichiometry between the donor and acceptor is a promising strategy in accelerating the development of high-performance organic electronic materials.