Zobalt phthalocyanine(CoPc)displays a number of interesting properties that have made it important in the fabrication of optical and electronic devices, such as inorganic/organic diodes. To gain a deeper understanding for its carrier transport properties, the densityfunction theory (DFT) with generalized approximation (GGA) by the Beeke exchange plus Lee-Yang-Parr correlation functional is adopted to calculate the electronic first-principle band structure. From the calculated effective masses of the electron and hole, it can be concluded that the mobility of electron is about two times larger than that of the hole. The fact indicates that, in CoPc, the electrons are the dominant carriers in transport, in contrast to most organic materials.%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.
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