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

作　　者：方祥 谢泉 FANG Xiang;XIE Quan(College of Large Data and Information Engineering,Guizhou University,Guiyang 550000)

机构地区：[1]贵州大学大数据与信息工程学院

出　　处：《原子与分子物理学报》2019年第4期696-701,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(61264004);贵州省国际科技合作项目(黔科合外G字[2012]7004);贵州省高层次创新人才培养项目(黔科合人才[2015]4015);贵州省自然科学基金(黔科合J字[2013]2119);贵州省优秀教育科技人才省长基金(黔省专合字[2011]40号);贵州省科技合作项目(黔科合LH字[2015]7218)

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.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.We use 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.Theoretical calculations show that: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 W-N 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 transit the valence electron to the conduction band due the fact that 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.

关 键 词：金红石相TiO2 N-Mo-W共掺杂 第一性原理 光学性质 

分 类 号：O64[理学—物理化学]