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通过密度泛函理论考察了四种四硫富瓦烯衍生物的电荷转移情况.二苯并-四硫富瓦烯(DB-TTF)的全氟化增加了分子的重整能而不利于电荷传输,但全氟化可降低化合物分子的前线轨道能级,从而减小电子注入势垒,这将有利于电子而不是空穴输运.当N原子取代DB-TTF分子内苯环上的C原子时,分子的重整能没有增加,但由于降低了前线分子轨道能级,从而减小了电荷的注入势垒而且还加强了分子的热稳定性.在DB-TTF分子上引入NH2可以改变分子晶体的结构以及电荷迁移率,从而通过引入不同取代基来改变-堆叠结构.另外,由于全氟化的DB-TTF分子间具有较强的极化效应,采用格点能校正方法来计算电荷转移积分更为恰当.
The charge transfer of four kinds of tetrathiafulvalene derivatives was investigated by density functional theory.The perfluorination of DBTF increased the reforming energy of molecules and was not conducive to the charge However, perfluorination can reduce the frontier orbital energy level of the compound molecule and reduce the electron injection barrier, which will favor electron transport rather than hole transport. When the N atom replaces the C Atoms, the molecular reformation can not increase, but due to the reduction of the frontier molecular orbital energy level, thereby reducing the charge injection barrier and also enhance the thermal stability of the molecule. The introduction of NH2 on the DB-TTF molecule can be changed The structure of the molecular crystal and the charge mobility to change the stack structure by introducing different substituents.In addition, because of the strong polarization effect between the perfluorinated DB-TTF molecules, the lattice point correction method is used to calculate the charge Transfer points more appropriate.