Cu掺杂对ZnO氧化物电子结构与电输运性能的影响

J4 ›› 2014, Vol. 31 ›› Issue (3): 372-378.

Cu掺杂对ZnO氧化物电子结构与电输运性能的影响

韦金明，张飞鹏，张久兴

1. 广西民族师范学院物理与电子工程系，崇左532200；2. 河南城建学院数理系，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

出版日期:2014-05-28 发布日期:2014-05-27
作者简介:韦金明（1973-），男，壮族，广西武鸣人，硕士，讲师，从事计算物理及复杂系统故障诊断方面的研究。
基金资助:
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）和广西民族师范学院科研项目（XYYB2011026）

Effects of Cu Doping on Electronic Structure and Electrical Transport Properties of ZnO Oxide*

WEI Jin-ming, ZHANG Fei-peng, ZHANG Jiu-xing

1. Department of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, 532200, Chongzuo, Guangxi, P. R. China; 2. Institute of Physics, Henan University of Urban Construction, Pingdingshan, 467036, P. R. China; 3. National Key Laboratory of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Science and Engineering, Beijing University of Technology, 100124, Beijing, P. R. China

Published:2014-05-28 Online:2014-05-27

摘要/Abstract

摘要： 采用平面波超软赝势密度泛函理论计算的方法研究了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0.6eV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Cup态、Cud态和Op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Cup态、Cud态、Op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。

关键词: 材料, ZnO氧化物, Cu掺杂, 电子结构, 电输运性能

Abstract: The electronic states and the electrical transport properties of the Cu doped wurrite type ZnO have been 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 Cup, Cud as well as the Op 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 Cup, Cud as well as the Op state electrons. Furthermore, the energy gap for electron or hole carriers to surpass is narrowed by Cu doping for Zn.

Key words: Materials, ZnO oxide, Cu doping, electronic structures, electrical transport properties

中图分类号:

O481
TN377

韦金明，张飞鹏，张久兴. Cu掺杂对ZnO氧化物电子结构与电输运性能的影响[J]. J4, 2014, 31(3): 372-378.

WEI Jin-ming, ZHANG Fei-peng, ZHANG Jiu-xing. Effects of Cu Doping on Electronic Structure and Electrical Transport Properties of ZnO Oxide*[J]. J4, 2014, 31(3): 372-378.

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