摘要
在有机晶体材料中,载流子迁移率是决定其传输性能好坏的重要因素,影响载流子迁移率的两个主要因素是分子的重组能和转移积分。中性态分子与离子态分子相互转变过程中能量的变化值即为重组能,但在计算重组能前,需要对目标分子进行几何结构优化,使其达到稳定构型。通过二聚体能级分裂方法和科普斯曼定理可得到2,3,6,7,10,11-六戊烷氧基苯并菲及其衍生物二聚体在不同状态下的转移积分,分别在以下两种情况下来计算转移积分:1共面二聚体转移积分随分子间正对距离变化的函数关系;2共面二聚体转移积分随分子间相对旋转角度变化的函数关系。研究结果表明:要得到载流子传输特性更高的材料,必须使分子的取向一致。
In the organic crystal material,the carrier mobility is an important factor to determine its performance,and the two main factors including the recombination energy and the transfer integral affect the carrier mobility. The reorganization energy can be obtained through the energy change of the molecule from the neutral state to the ionic state,to achieve stable configuration,it is necessary to optimize the geometric structure of the target molecule before calculating the reorganization energy. By energy- splitting-in-dimer method and Koopmans’ s theorem,we can obtain the transfer integral of 2,3,6,7,10,11-hexakishexyloxytriphenylene and it’s derivatives in different states. The transfer integral is calculated in the following two situations：（ 1） the dimer transfer integral as the changes of intermolecular distance;（ 2） the dimer transfer integral with the change of intermolecular relative rotation angle. The results demonstrate that the high mobility of organic crystal material contributes orderly to molecular orientation.
出处
《北京印刷学院学报》
2016年第4期63-66,共4页
Journal of Beijing Institute of Graphic Communication
基金
北印英才(Byyc201316-007)
北京市教委项目(KM201210015008
23190115024
25000115006)
北京市属高等学校高层次人才引进与培养计划项目(CIT&TCD201304123)
北京市大学生科研计划项目(22150116005/080)
关键词
苯并菲
载流子迁移率
重组能
转移积分
二聚体
triphenylene
carrier mobility
reorganization energy
transfer integral
dimer
