| 载流子的有效质量研究酞菁钴的传输特性 |
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| 引用本文： | 杨燕明,杨燕婷. 载流子的有效质量研究酞菁钴的传输特性[J]. 科学技术与工程, 2009, 9(11) |
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| 作者姓名： | 杨燕明 杨燕婷 |
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| 作者单位： | 广东工贸职业技术学院,广州,510510;广东工业大学实验教学部,广州,510006 |
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| 摘 要： | 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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| 关 键 词： | 第一性原理 波函数 密度波函数理设 载流子传输 |
First-principles Effective Masses of Transport Materials:Cobalt Phthalocyanine(CoPc) |
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| YANG Yan-ming,YANG Yan-ting. First-principles Effective Masses of Transport Materials:Cobalt Phthalocyanine(CoPc)[J]. Science Technology and Engineering, 2009, 9(11) |
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| Authors: | YANG Yan-ming YANG Yan-ting |
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| Affiliation: | Guangdong Vocational College Of Industry and Commerce;Guangzhou 510510;P.R.China;Guangdong University of Technology1;Guangzhou 510640;P.R.China |
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| Abstract: | 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 ... |
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| Keywords: | abinitio calculations band structure density functional theory carrier transport |
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