| 吡嗪并TTF衍生物电荷传输性质的理论研究 |
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| 引用本文： | 吴凯,侯丽梅,朱玉兰,阚玉和,于成祥,荆晓.吡嗪并TTF衍生物电荷传输性质的理论研究[J].淮阴师范学院学报(自然科学版),2009,8(1). |
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| 作者姓名： | 吴凯 侯丽梅 朱玉兰 阚玉和 于成祥 荆晓 |
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| 作者单位： | 1. 延边大学,理学院化学系,吉林,延吉,133002;淮阴师范学院,化学系,江苏省低维材料化学重点建设实验室,江苏,淮安,223300
2. 淮阴师范学院,化学系,江苏省低维材料化学重点建设实验室,江苏,淮安,223300 |
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| 基金项目： | 国家自然科学基金，江苏省重点建设实验室课题 |
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| 摘 要： | 应用密度泛函理论B3LYP/6-31G(d,p)方法计算了吡嗪并四硫富瓦烯衍生物(PZT)和噻吩并四硫富瓦烯(T-TTF)的重组能和转移积分.在此基础上,进一步计算二聚体的迁移率并讨论不同堆积方式对电荷传输性质的影响.计算结果表明,PZT空穴传输能力远强于电子传输能力,堆积型式对材料的电荷传输性质有重要影响.计算结果对设计和合成高效光电功能材料具有指导意义.
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| 关 键 词： | OFET 四硫富瓦烯杂环衍生物 密度泛函理论 重组能 迁移率 |
Theoretical Study on Charge Transport Property of Pyrazino-TTF Derivative |
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| WU Kai,HOU Li-mei,ZHU Yu-lan,KAN Yu-he,YU Cheng-xiang,JING Xiao.Theoretical Study on Charge Transport Property of Pyrazino-TTF Derivative[J].Journal of Huaiyin Teachers College(Natrual Science Edition),2009,8(1). |
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| Authors: | WU Kai HOU Li-mei ZHU Yu-lan KAN Yu-he YU Cheng-xiang JING Xiao |
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| Institution: | 1.Department of Chemistry;College of Science;Yanbian University;Yanji Jilin 133002;China;2.Department of Chemistry;Huaiyin Teachers College;Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials;Huaian Jiangsu 223300;China |
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| Abstract: | Reorganization energy and transfer intergral of pyrazino-tetrathiafulvalene(PZT) and thieno-tetrathiafulvalene(T-TTF) have been investiged by mean of density functional theory with B3LYP/6-31G(d,p) method.Furthermore,the mobility of dimer was then calculated and the effect of stacking mode on the charge transporting character was also disccussed.The results show that PZT has larger electron transporting character than hole transporting character.And stacking types have important effect on charge transportin... |
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| Keywords: | OFET |
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