酞菁钴由于在无机/有机二极管中表现出的诸多显著的特点而受到关注。为了更好的理解其内部的载流子传输的微观机制,利用密度泛函理论,采用广义梯度近似,关联函数选择Becke exchange plus Lee-Yang-Parr(BLYP)计算了其能带结构。并由其能带结构计算了电子和空穴的有效质量,得到电子的迁移率是空穴的两倍多。从而说明与其他很多的有机材料相比,酞菁钴电子的传输是占主导的有机材料。 Cobalt phthalocyanine has drawn attention due to its remarkable features in inorganic / organic diodes. In order to better understand the microcosmic mechanism of internal carrier transport, the energy band structure of Becke Exchange Plus Lee-Yang-Parr (BLYP) was calculated by using density functional theory and generalized gradient approximation. And the effective mass of electrons and holes calculated by its band structure, the electron mobility was twice as many holes. This shows that compared with many other organic materials, cobalt phthalocyanine electron transport is the dominant organic material.