物理化学学报 >> 2010, Vol. 26 >> Issue (05): 1423-1428.doi: 10.3866/PKU.WHXB20100528

量子化学及计算化学 上一篇    下一篇

有机场效应材料氟化噻吩并四硫富瓦烯衍生物的电荷传输性质

阚玉和, 吴凯, 朱玉兰, 侯丽梅, 苏忠民   

  1. 江苏省低维材料化学重点建设实验室, 淮阴师范学院化学化工学院, 江苏 淮安 223300; 延边大学理学院化学系, 吉林 延吉 133002; 东北师范大学化学学院, 长春 130024
  • 收稿日期:2009-12-16 修回日期:2010-02-12 发布日期:2010-04-29
  • 通讯作者: 阚玉和, 朱玉兰, 苏忠民 E-mail:yhkan@yahoo.cn, yulanzhu2008@126.com, zmsu@nenu.edu.cn

Charge Transfer Properties of Fluorine-Functionalized Thieno-Tetrathiafulvalene as Organic Field-Effect Materials

KAN Yu-He, WU Kai, ZHU Yu-Lan, HOU Li-Mei, SU Zhong-Min   

  1. Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huaian 223300, Jiangsu Province, P. R. China; Department of Chemistry, College of Science, Yanbian University, Yanji 133002, Jilin Province, P. R. China; Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China
  • Received:2009-12-16 Revised:2010-02-12 Published:2010-04-29
  • Contact: KAN Yu-He, ZHU Yu-Lan, SU Zhong-Min E-mail:yhkan@yahoo.cn, yulanzhu2008@126.com, zmsu@nenu.edu.cn

摘要:

噻吩并四硫富瓦烯(TTF)衍生物在有机场效应材料方面有较大的应用前景. 应用密度泛函理论B3LYP泛函在6-31G(d,p)基组水平上计算了系列氟取代扩展噻吩并四硫富瓦烯衍生物(c2FT、t2FT及4FT)的轨道能级、电离能(IP)、电子亲和势(EA)和重组能(λ). 在此基础上, 进一步计算二聚体的迁移率, 评估了载流子传输能力, 并讨论取代位置和堆积方式对电荷传输性质的影响. 计算结果表明, 氟取代位置对二噻吩并四硫富瓦烯(DT-TTF)衍生物迁移率及电荷传输性质的影响较小, 却有效降低了给电子能力. 计算结果对设计和合成高效稳定的光电功能材料具有指导意义.

关键词: 密度泛函理论, 有机场效应晶体管, 四硫富瓦烯杂环衍生物, 重组能, 迁移率

Abstract:

Thieno-tetrathiafulvalene derivatives show great potential for use as organic field effect materials. We investigated the orbital energy levels, ionization potentials (IP), electron affinities (EA), and the reorganization energy (λ) of a series of fluoride substituted thieno-tetrathiafulvalene derivatives (c2FT, t2FT, and 4FT) using density functional theory at the B3LYP/6-31G(d,p) level. We, therefore, calculated the carrier mobilities of their dimers to investigate their charge transport properties. Furthermore, the effects of substituent position and the stacking mode on the charge transport characteristics were also discussed. Results show that the substituent position of fluorine atom slightly affects the mobility of the dithieno-tetrathiafulvalene derivatives, and that fluorination lowers their electron-donating abilities. These calculations are helpful for the design and synthesis of potentially photoelectric functional materials with high performance and stability.

Key words: Density functional theory, Organic field effect transistor, Tetrathiafulvalene derivatives, Reorganization energy, Mobility

MSC2000: 

  • O641