Bi掺杂ZnO光电性能的第一性原理研究

doi:10.19596/j.cnki.1001-246x.7747

摘要/Abstract

摘要： 采用基于密度泛函理论的第一性原理平面波超软赝势方法，利用Material studio程序包中的Castep模块计算研究不同浓度Bi原子掺杂对ZnO电子结构和光学性能的影响.研究表明：不同Bi原子数的掺杂，对ZnO禁带宽度影响的变化趋势不一致.Bi掺杂ZnO的介电函数虚部峰值变大，并向低能量方向红移；高能量区域的吸收峰、反射峰和能量损耗峰随着掺杂原子的增多逐渐减小，透光性增强.掺杂样品在可见光和紫外光的吸收系数和反射系数均显著提高，可促进ZnO材料对可见光的有效利用.

关键词: Bi掺杂, 第一性原理, 红移, 透光性, 吸收系数与反射系数

Abstract: Electronic structures and optical properties of ZnO, Bi-ZnO and 2Bi-ZnO are investigated with first-principles of plane wave ultra-soft pseudo-potential method based on density functional theory. It shows that variation trends of band gap of ZnO doped with different number of Bi atoms are not consistent. After doping, imaginary part of dielectric function peaks are broaden, and exhibit a red shift in the direction of low energy. Absorption peak, reflection peak and energy loss in high energy region decrease gradually as dopant atoms increased, which enhances transmission. Besides, absorption coefficient and reflection coefficient in visible and ultraviolet increase, which promotes the use of ZnO materials in visible light.

Key words: Bi doped ZnO, first-principles, red shift, light transmittance, absorption coefficient and reflection coefficient

中图分类号:

O469

陈春天, 丛珊, 陈鸿菲, 王磊, 李凯. Bi掺杂ZnO光电性能的第一性原理研究[J]. 计算物理, 2018, 35(6): 720-728.

CHEN Chuntian, CONG Shan, CHEN Hongfei, WANG Lei, LI Kai. First-Principles Study of Electronic Structure and Optical Properties of Bi Doped ZnO[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(6): 720-728.

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