Theoretical Investigation on the Charge Transport Properties of 2,5-Di(cyanovinyl)-thiophene/furan with the Kinetic Monte Carlo Method  

作　　者：赵蔡斌 葛红光 靳玲侠 张强 尹世伟 

机构地区：[1]School of Chemical and Environmental Science, Shaanxi University of Technology [2]Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University

出　　处：《Chinese Journal of Structural Chemistry》2016年第5期687-697,共11页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(No.21373132,21173138,21502109);the Doctor Research start foundation of Shaanxi University of Technology(No.SLGKYQD2-13,SLGKYQD2-10,SLGQD14-10)

摘　　要：Exploring, designing, and synthesizing novel organic field-effect transistor （OFET） materials have kept an important and hot issue in organic electronics. In the current work, the charge transport properties for 2,5-di（cyanovinyl）thiophene/furan crystal associating two pentafluorophenyl units linked via the azomethine bond, CTE and CFE have been theoretically investigated by means of density functional theory （DFT） calculations coupled with the incoherent charge-hopping mechanism and the kinetic Monte Carlo simulation. Results show that these two compounds possess remarkably low-lying HOMO （-7.0 eV） and LUMO （-4.0 eV） levels, as well as large electron affinities （〉 3.0 eV）, which indicate their high stability exposed to air as promising OFET materials. However, the ph value at room temperature （T = 300 K） is predicted to be 2.058x10^7 cm26Vl·s-1, and the is as low as 9.834^10-8 cm2-V-l.s-1 for CFT crystal. Meanwhile, these two values are 7.561 x 10-8 and 8.437 x 10-8 cm2.V-I.s-1 for the CFE crystal, respectively. Furthermore, the simulation of angle-dependent mobility in the a-b, a-c, and b-c crystal planes shows that the charge transport in CTE and CFE crystals is remarkably anisotropic, which maybe is helpful for the fabrication of high-performance OFET devices.Exploring, designing, and synthesizing novel organic field-effect transistor （OFET） materials have kept an important and hot issue in organic electronics. In the current work, the charge transport properties for 2,5-di（cyanovinyl）thiophene/furan crystal associating two pentafluorophenyl units linked via the azomethine bond, CTE and CFE have been theoretically investigated by means of density functional theory （DFT） calculations coupled with the incoherent charge-hopping mechanism and the kinetic Monte Carlo simulation. Results show that these two compounds possess remarkably low-lying HOMO （-7.0 eV） and LUMO （-4.0 eV） levels, as well as large electron affinities （〉 3.0 eV）, which indicate their high stability exposed to air as promising OFET materials. However, the ph value at room temperature （T = 300 K） is predicted to be 2.058x10^7 cm26Vl·s-1, and the is as low as 9.834^10-8 cm2-V-l.s-1 for CFT crystal. Meanwhile, these two values are 7.561 x 10-8 and 8.437 x 10-8 cm2.V-I.s-1 for the CFE crystal, respectively. Furthermore, the simulation of angle-dependent mobility in the a-b, a-c, and b-c crystal planes shows that the charge transport in CTE and CFE crystals is remarkably anisotropic, which maybe is helpful for the fabrication of high-performance OFET devices.

关 键 词：charge transport  density functional theory  theoretical investigation 

分 类 号：O626[理学—有机化学]