Effect of Mo doping concentration on the physical properties of ZnO studied by first principles

Author:

Jia Xiao-Fang ,Huo Qing-Yu ,Zhao Chun-Wang , , ,

Abstract

The experimental results of red-shift and blue-shift in absorption spectrum of Mo-doped ZnO are in mutual contradiction, and this phenomenon has not been explained rationally so far. For explaining this phenomenon, we analyze the energy band structure, state density, and absorption-spectrum distributions for each of Zn0.9583Mo0.0417O, Zn0.9375Mo0.0625O and Zn14Mo2O by first-principles calculation. The results show that within a limited doping amount range of 2.08 at%-3.13 at%, the higher Mo doping amount results in higher doping system volume, higher formation energy, lower system stability, and more difficult to dope. Meanwhile, all doping systems are converted into n-type degenerate semiconductors. Compared with the band gap of pure ZnO, the band gap of each doping system becomes narrow and the absorption spectrum shows red-shift. The higher the Mo doping amount, the weaker the narrowing of band gap becomes and the weaker the red-shift in absorption spectrum as well as the lower the electronic effective mass and the lower the electronic concentration; the lower the electronic mobility, the lower the electronic conductivity is; the lower the electronic magnetic moment is. The Curie temperature of doping system can reach a temperature higher than room temperature.

Publisher

Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences

Subject

General Physics and Astronomy

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3