酞菁铜掺杂碘的能带结构和导电机理的研究

Energy Band Structure and Conduction Mechanism of Iodine Phthalocyanine Copper

用ＥＨＭＡＣＣ方法计算了酞菁铜本征态和碘掺杂态的能带结构。为验证模型的合理性，用载流子迁移Ｆｒｈｌｉｃｈ－Ｓｅｗｅｌ公式，对理论电导率和实测电导率进行了比较。结果表明：理论电导率和实测电导率基本吻合，支持了所提出的模型的合理性。初步探讨了碘计量掺杂和非计量掺杂时对电导率的影响。计量掺杂碘时，电子和空穴的浓度相同，迁移率影响导电性；非计量掺杂碘时，空穴浓度大于电子浓度，载流子浓度和迁移率同时影响导电率。载流子在迁移过程中，既包括能带机理，又包括跳越机理。

The energy band structures of nickel phthalocyanine instrinctive state and iodine doped state were calculated by the EHMACC method. For the determination of the model reliability, the measured conductive ratio and theory conductive ratio were compared by the Frohlich-Sewell equation for the carrier transferring. The experiment proved that the model was reliable, because the theory conductive ratio was of the same value as the measured conductive ratio. Meanwhile, the conductive effects of the iodine calculated doped states and non-calculated doped states were also discussed. In the calculated doped state, the concentration of the holes is larger than that of the electrons, the conductive ratio is influenced by both the carrier concentration and transferring. In the process of the carrier transferring, the energy band and the jump mechanism are included.