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Ga Al In掺杂ZnO电子结构的第一性原理计算

First-principles Calculation of ZnO Electronic Structure by Doping with Ga, Al and In

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【Author】 ZHANG Fu-chun1,2, DENG Zhou-hu1, YAN Jun-feng1, YUN Jiang-ni1, ZHANG ZHi-yong1 (1. Department of Electronics, Northwest University, Xi’an 710069, China; 2. College of Physics & Electronic Information, Yan’an University, Yan’an 716000, China)

【机构】西北大学电子科学系,西北大学电子科学系,西北大学电子科学系,西北大学电子科学系,西北大学电子科学系陕西西安710069；延安大学物理与电子信息学院,陕西延安716000,陕西西安710069,陕西西安710069,陕西西安710069,陕西西安710069；

【摘要】计算了Ga、Al、In掺杂ZnO体系电子结构,分析了掺杂对ZnO晶体的结构、能带、电子态密度、差分电荷分布的影响。所有计算,都是基于密度泛函理论(DFT)框架下的第一性原理平面波超软赝势方法。计算结果表明:在导带底引入了大量由掺杂原子贡献的导电载流子(Ga:2.57×1021cm–3;Al:2.58×1021cm–3;In:2.53×1021cm–3),明显提高了体系的电导率。同时,光学带隙展宽,且向低能方向漂移,可作为优良的透明导电薄膜材料。更多还原

【Abstract】 The electronic structure was calculated in the Al, Ga, In Doping of ZnO, and the structure change、band structure、 density of state and the difference charge density were studied. It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the density function theory (DFT). The calculated conclusions were revealed that there were lots of carrier in the bottom of conduction band, improved hige the conductivity of semiconductor, the optics band gap was broad and moved towards low energy, and were made the transparent conducting films.更多还原

【关键词】半导体技术； ZnO；第一性原理；电子结构；掺杂；透明导电薄膜；
【Key words】 semiconductor technology； ZnO； first-principles； electronic structure； doping； transparent conducting films；

【基金】国家自然科学基金资助项目(60472068,10271093)

【文献出处】电子元件与材料 ,Electronic Components $ Materials , 编辑部邮箱 ,2005年08期

【分类号】TN304
【被引频次】40
【下载频次】1118

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