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中文摘要：
应用密度泛函理论B3LYP／6．3m（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．
英文摘要：
Reorganization energy and transfer intergral of pyrazino-tetrathiafulvalene （PZT） and thieno-tetmthiafulvalene （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 trans- porting character. And stacking types have important effect on charge transporting properties. The calculated result is helpful to design and synthesize potentially photoelectric functional materials with high performance.
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