高等学校化学学报2012，Vol.33Issue(7)：1545-1551,7.DOI:10.3969/j.issn.0253-0790.2012.07.033
氟代寡聚噻吩系列衍生物的载流子传输性质的理论研究
Theoretical Studies on Carrier Transport Properties of Oligofluorenythiophene Compounds
摘要
Abstract
Oligothiophene derivatives, as typical carrier transport materials, have received considerable attention. The influence of the thiophene chain length, variation of the substituents and the incorporation of fluoro were investigated by combining density functional theory ( DFT) with Marcus theory, focusing on geometries and electronic structures, intramolecular reorganization energy, intermolecular transfer integral and hopping rate. The results show that the electronic hopping rate increases with the increasing of thiophene chain length in the order of compound lb to Id. Among compounds Id, 2a and 2b, compound Id has the best carrier transport properties due to its better face-to-face π-stacked structure. Compared compound 2b with compound 3, the incorporation of fluoro may be beneficial to the improvement of the stability and transport ability.关键词
寡聚噻吩衍生物/载流子传输材料/传输性质/密度泛函理论/Marcus理论Key words
Oligothiophene derivative/ Carrier transport material/ Transport property/ Density functional theory/ Marcus theory分类
化学化工引用本文复制引用
张冰,耿允,汤肖丹,段雨爱,吴勇,苏忠民..氟代寡聚噻吩系列衍生物的载流子传输性质的理论研究[J].高等学校化学学报,2012,33(7):1545-1551,7.基金项目
国家"九七三"计划项目(批准号:2009CB623605)、国家自然科学基金(批准号:20903020,21131001)、教育部留学回国人员科研启动基金和吉林省科技发展计划项目(批准号:20090146)资助. （批准号:2009CB623605）
