Cu掺杂对ZnO氧化物电子结构与电输运性能的影响  

Effects of Cu doping on electronic structure and electrical transport properties of ZnO oxide

作　　者：韦金明[1] 张飞鹏[2,3] 张久兴[3] 

机构地区：[1]广西民族师范学院物理与电子工程系,广西崇左532200 [2]河南城建学院数理系,河南平顶山467036 [3]北京工业大学材料科学与工程学院新型功能材料教育部重点实验室,北京100124

出　　处：《量子电子学报》2014年第3期372-378,共7页Chinese Journal of Quantum Electronics

基　　金：国家自然科学基金项目(50801002);广西高等教育教改工程项目(2013JGA256);广西教育厅科研立项项目(200911LX473);广西民族师范学院科研项目(XYYB2011026)资助

摘　　要：采用平面波超软赝势密度泛函理论计算方法研究了p型Cu掺杂的纤锌矿结构氧化物ZnO的电子结构,在此基础上分析了其电输运性能。计算结果表明,Cu掺杂ZnO氧化物具有0.6 eV的直接带隙,且为p型半导体,在导带和价带中都出现了由Cu电子能级形成的能带,体系费米能级附近的能带主要由Cu p态、Cu d态和O p态电子构成,且他们之间存在着强相互作用。电输运性能分析结果表明,Cu掺杂的ZnO氧化物价带中的载流子有效质量较大,导带中的载流子有效质量较小;其载流子输运主要由Cu p态、Cu d态、O p态电子完成,且需要载流子(空穴和电子)跃迁的能隙宽度较未掺杂的ZnO氧化物减小。The electronic states and electrical transport properties of the Cu doped wurrite type ZnO were investigated by the plane wave ultro-soft seudo-potentials based on the density functional theory calculations.The calculational results show that the Cu doped wurrite type ZnO has approximately 0.6 eV direct band gap and it is p type semiconductor,there are newly formed bands within the valence bands and conducting bands that are from the electons of dopant Cu.The bands near Fermi level are formed by the Cu p,Cu d as well as the O p state electrons and there are high interactions between them.The analyzing results of the electrical transport properties show that carriers within the valence bands have heavy effective mass and the carriers within the conduction bands have light effective mass for the Cu doped wurrite type ZnO.The carrier transport process is estimated to be accomplished by the Cu p,Cu d as well as the O p state electrons.Furthermore,the energy gap for electron or hole carriers to surpass is narrowed by Cu doping for Zn.

关 键 词：材料 ZnO氧化物 CU掺杂 电子结构 电输运性能 

分 类 号：O481[理学—固体物理] TN377[理学—物理]