用前线电子理论对掺杂法提高L-B膜导电性的讨论

A Discussion about Improvement of Conductivity of the Doped L-B Films by the Fronte-Electron Theory

利用掺杂对L-B膜进行处理以提高其室温电导率的工作早有报道,我们对CuTsPc L-B膜进行了室温下在氯苯碘溶液中浸泡的实验,也发现室温电导率有很大提高。本文提出用福井的前线电子理论结合对材料结晶的群论分析可以有效地解释掺杂后L-B膜导电特性的机理。前线电子理论即指在分子中有一系列能级从低到高排列的分子轨道,电子只填充了其中能量较低的一部分。已填电子的能量最高轨道称为最高占据轨道(HOMO),其上电子是最活跃的电子;能量最低的空轨道称为最低空轨道(LUMO)。

It is reported that the room-temperature conductivity of a conductive L-B film can be improve when doped with dopants. We immerse the CuTsPc L-B film in the iodine solution soluted in conductivity at room temperature. In this paper, the electronic structures of three dopants (I_2, NH_3,BF_3) are calculated and compared with those of the CuTsPc L-B film in order to see whether the front electrons of three dopants could match those of the CuTsPc L-B film. And it is concluded that two of these three dopants (I_2and NH_3) are suitable for the CuTsPc L-B film according to Fukui's fronter electron theory.