【摘要】 在有机分子晶体中,分子间的转移积分和分子重组能是决定载流子迁移率的两个主要因素。采用二聚体能级分裂方法和科普斯曼定理,研究转移积分对载流子迁移率的影响,计算了3,7,11-三甲基苯并菲二聚体在不同状态下的转移积分,主要包括:共面3,7,11-三甲基苯并菲二聚体的转移积分随距离变化的函数关系;共面3,7,11-三甲基苯并菲二聚体中的一个分子绕垂直于分子平面旋转一个角度时得到转移积分随转角的函数关系。更多还原

【Abstract】 In the organic molecular crystal,there are two main factors including intermolecular transfer integral and reorganization energy which influence the mobility of carriers.By the energy-splitting-in-dimer method and Koopmans’ theorem,we study the influence of transfer integral on the mobility of the carriers in organic molecular crystal,and get the transfer integral of 3,7,11-trimethyl-triphenylene dimer in the different condition.We have calculated the evolution of transfer integrals for electron and hole in 3,7,11-trimethyl-triphenylene cofacial dimer with the intermolecular distance and the rotational angle of the perpendicular plane of molecular.更多还原