Citation: ZHAO Cai-Bin, GE Hong-Guang, JIN Ling-Xi, ZHANG Qiang, YIN Shi-Wei. Theoretical Investigation on the Charge Transport Properties of 2,5-Di(cyanovinyl)-thiophene/furan with the Kinetic Monte Carlo Method[J]. Chinese Journal of Structural Chemistry, ;2016, 35(5): 687-697. doi: 10.14102/j.cnki.0254-5861.2011-0803 shu

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

1.
Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710062, China

Corresponding author: ZHAO Cai-Bin,
Received Date: 11 May 2015
Available Online: 16 November 2015
Fund Project: This project was supported by the National Natural Science Foundation of China (No. 21373132, 21173138, 21502109) (No. 21373132, 21173138, 21502109)

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 µ_h value at room temperature (T = 300 K) is predicted to be 2.058×10^-7cm²·V^-1·s^-1, and the µ_e is as low as 9.834×10^-8 cm²·V^-1·s^-1 for CFT crystal. Meanwhile, these two values are 7.561 × 10^-8 and 8.437 × 10^-8 cm²·V^-1·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.
- charge transport,
- density functional theory,
- theoretical investigation
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