首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: Fang Xiang,xie quan. First-principles study of N-Mo-W co-doped rutile TiO2 [J]. J. At. Mol. Phys., 2019, 36: 696 (in Chinese) [方祥,谢泉. N-Mo-W共掺杂金红石相TiO2的第一性原理研究 [J]. 原子与分子物理学报, 2019, 36: 696]
 
N-Mo-W共掺杂金红石相TiO2的第一性原理研究
First-principles study of N-Mo-W co-doped rutile TiO2
摘要点击 173  全文点击 52  投稿时间:2018-07-09  修订日期:2018-08-08
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   金红石相TiO2  N-Mo-W共掺杂  第一性原理  光学性质
英文关键词   rutile TiO2  N-Mo-W co-doping  first principle  optical properties
基金项目   国家自然科学基金
作者单位E-mail
方祥 贵州大学大数据与信息工程学院 986156560@qq.com 
谢泉 贵州大学大数据与信息工程学院  
中文摘要
    基于密度泛函理论第一性原理与平面波超软赝势法是目前对物质光学性质计算的成熟手段,本文利用MS软件采取该方法对金红石相TiO2进行了不同掺杂情况下的模拟计算.内容包括未掺杂与单掺杂Mo、单掺杂N、共掺杂Mo-N以及共掺杂N-Mo-W这五种不同情况下TiO2的能带结构、电子态密度与光学性质分析,通过对计算得出的数据分析有以下结论:单掺杂能改变TiO2禁带宽度,但相对于共掺杂Mo-N和W-N以及N-Mo-W来说效果欠佳.其中,掺杂W时由于在导带底中出现新的杂质能级,并出现了导带下降幅度大于价带下降幅度的情况,禁带宽度变窄,使得在单掺杂情况中效果明显.而共掺杂中N-Mo-W的价带出现清晰的杂质能级,并且由于该能级介于费米能级附近的关系使得价电子跃迁至导带更为容易,并且此时能级密度较大也是掺杂效果明显的一个重要原因.
英文摘要
    Based on the first-principles of density functional theory and the ultra-soft pseudo-potential method of plane wave ,it is a mature method for calculating the optical properties of materials. This paper uses MS software to simulate the rutile phase TiO2 under different doping conditions. The content includes the energy band structure ,electronic density and optical properties of TiO2 under five different conditions: undoped and single-doped Mo ,single-doped N ,co-doped Mo-N ,and co-doped N-Mo-W. By analyzing the calculated data ,we can know: it is concluded that single doping can change the forbidden band width of TiO2 ,but it is not effective compared to co-doped Mo-N and WN and N-Mo-W. Among them ,when W is doped,a new impurity level appears in the bottom of the conduction band ,and the conduction band decreases more than the valence band decreases. The forbidden band width is narrowed ,so that the effect is obvious in the case of single doping. In the co-doping,the valence band of N-Mo-W exhibits a clear impurity level ,and it is easier to transition the valence electron to the conduction band due to the relationship of the energy level near the Fermi- level ,and the energy level at this time The higher density is also an important reason for the obvious doping effect.

您是第 3154753 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计