稀土元素(Sm,Tm)掺杂ZnO的电学与光学性质

doi:10.16180/j.cnki.issn1007-7820.2019.02.005

摘要/Abstract

摘要：

运用Materials Studio软件中的CASTEP子模块,借助第一性原理平面波超软赝势法,计算分析了稀土元素(Sm,Tm)掺杂ZnO前后的能带结构、态密度以及光学性质变化情况。计算结果表明,掺杂后体系的能带部分更加稠密,出现新的杂质能级,费米能级从价带顶处上移进入导带部分,出现载流子简并现象,形成简并半导体。掺杂体系显示出更强的金属性,呈现n型导电。同时定性分析了体系前后的光学吸收系数与介电函数的变化情况。

关键词: 氧化锌, 掺杂, 第一性原理, 稀土元素, 能带, 态密度, 光学性质

Abstract:

Based on the CASTEP module in Materials Studio software, the band structure, density of states and optical properties of rare earth elements (Sm and Tm) doped ZnO were calculated and analyzed by using the first principles plane wave super soft pseudo potential method. The calculated results showed that the energy band of the doped system became thicker and denser, and the impurity energy level was presented. The Fermi energy moved upward from the top of the valence band to the conduction band. The system transformed into degenerate semiconductor, and showed stronger metallicity which prsented n type conduction. Furthermore, the changes of the absorption coefficient and the dielectric function after doping were analyzed.

Key words: ZnO, doping, first principles, rare earth elements, band structures, density of states, optical properties

中图分类号:

TN304

王岩,杨平. 稀土元素(Sm,Tm)掺杂ZnO的电学与光学性质[J]. 电子科技, 2019, 32(2): 20-24.

WANG Yan,YANG Ping. Electrical and Optical Properties of ZnO Doped with Rare Earth Element (Sm,Tm)[J]. Electronic Science and Technology, 2019, 32(2): 20-24.

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