Mo掺杂锐钛矿相TiO2磁光性能的第一性原理研究  

First-principles Study on the Magneto-optical Properties of Mo Doping Anatase TiO_2

作　　者：付斯年[1] 李聪[1] 郑友进[1] FU Si-nian;LI Cong;ZHENG You-jin(Heilongjiang Laboratory of New Carbon-base Functional and Superhard Material, Department of Physics,Mudanjiang Normal University,Mudanjiang 157011,China)

机构地区：[1]牡丹江师范学院物理系,黑龙江省新型碳基功能与超硬材料重点实验室,牡丹江157011

出　　处：《人工晶体学报》2018年第9期1784-1789,1797,共7页Journal of Synthetic Crystals

基　　金：黑龙江省教育厅重点项目(1352ZD002)。

摘　　要：采用密度泛函理论下的第一性原理平面波超软赝势方法研究了Ti_(0.97917)Mo_(0.02083)O_2,Ti_(0.96875)Mo_(0.03125)O_2和Ti_(30)Mo_2O_(64)超胞模型的晶格常数,能带结构,态密度和吸收光谱分布。研究结果表明,随着Mo掺杂量的增大,掺杂体系的体积逐渐增大,形成能逐渐升高,掺杂越困难。与此同时,掺杂体系吸收带边均显著红移,禁带宽度均变小,所有掺杂体系均转化为n型简并半导体。与未掺杂TiO_2相比较,随着Mo掺杂量提高,掺杂体系禁带宽度减小趋势逐渐减弱,吸收光谱红移减弱。同时,体系的磁矩减小。The lattice parameters,band structures,electronic densities of states and absorption spectrum distributions of Ti 0.97917 Mo 0.02083 O 2,Ti 0.96875 Mo 0.03125 O 2 and Ti 30 Mo 2O 64 were calculated by using the first-principles ultrasoft pseudo-potential approach of the plane wave based on the density functional theory.Calculations indicate that with the increase of W-doping concentration,the doping system volume and the formation energy increase while the Mo-doping becomes more difficult.Meanwhile,n-type degenerate semiconductors are formed in all doping systems.A comparison of the doping system with the pure anatase TiO 2 reveals that the band gap of each doping system becomes narrow and the absorption spectrum shows red-shift.The higher the Mo doping concentration,the weaker the narrowing of band gap and red-shift in absorption spectrum become as well as the lower the magnetic moment.

关 键 词：锐钛矿相TIO2 第一性原理 轨道电荷分布 电子结构 

分 类 号：O469[理学—凝聚态物理] TN302[理学—电子物理学]