高等学校化学学报Issue(7)：1471-1479,9.DOI:10.7503/cjcu20140210
卤素、氰基及N原子修饰对四硫富瓦烯衍生物载流子传输性质影响的理论研究
Theoretical Studies on the Carrier Transport Properties of Halogen, Cyan Group and N-atom Modified Tetrathiafulvalene Derivatives
摘要
Abstract
The density functional theory and hopping model with band theory were employed to calculate the charge carrier transport properties of six planar polycyclic aromatic hydrocarbon fused tetrathiafulvalene(TTF) derivatives. The effects of halogen, cyan substitutions and nitrogen were investigated in details. It was con-firmed that the introduction of N-atoms reduced the molecular reorganization energy especially when the N-atoms were modified next to the TTF core. Comparing to the halogen the cyan group modified molecules be-have lower reorganization energy and lower frontier energy level. The calculated electron drift mobility of mole-cule 6 is 1. 15 cm2 ·V-1 ·s-1 . More over the molecule maintains the lowest LUMO energy level, implying that the molecule may exhibit good electron transport property. The calculated electron dirft mobility(0. 37 cm2 ·V-1 ·s-1 ) of molecule 2 is very close to hole dirft mobility(0. 34 cm2 ·V-1 ·s-1 ), indicating molecule 2 is suitable for bipolar devices. Moreover, the weak interactions of S…S, S…N and N…N between mole-cules in crystal were inspected. The results show that the introduction of S or N atom contributes to HOMO(or LUMO), leading to an increase of hole(or electron) transport property.关键词
四硫富瓦烯衍生物/载流子传输/密度泛函理论/跳跃模型/能带理论/重组能Key words
Trathiafulvalene derivative/Carrier transport/Density functional theory/Hopping model/Band theory/Reorganization energy分类
化学化工引用本文复制引用
李倩,耿允,段雨爱,王光宇,苏忠民..卤素、氰基及N原子修饰对四硫富瓦烯衍生物载流子传输性质影响的理论研究[J].高等学校化学学报,2014,(7):1471-1479,9.基金项目
国家自然科学基金(批准号:21131001)和吉林省科技发展计划项目(批准号:201201071). Supported by the National Natural Science Fundation of China(No.21131001) and the Project Development Plan of Science and Technology of Jilin Province, China(No.201201071) （批准号:21131001）
