基于第一性原理研究Y掺杂锐钛矿TiO2的磁光性质  

Study on the magnetic and optical properties of Y dopedanatase TiO based on first principles

作　　者：李聪[1] 张冰[1] 郑友进[1] 付斯年[1] 姜宏伟[1] LI Cong;ZHANG Bing;ZHENG You-Jin;FU Si-Nian;JIANG Hong-Wei(Heilongjiang Laboratory of New Carbon-base Functional and Superhard Material,Department of Physics,Mudanjiang Norma.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：《原子与分子物理学报》2020年第5期762-767,共6页Journal of Atomic and Molecular Physics

基　　金：牡丹江师范学院国家级课题培育项目(GP2019001)。

摘　　要：建立了未掺杂和三种Y掺杂量的锐钛矿TiO2模型,基于第一性原理方法,对各个模型的形成能、磁性、电子结构及吸收光谱进行了计算.结果表明:掺入锐钛矿晶格的不同Y原子之间没有团簇趋势;Y掺杂量越大,实现掺杂所需的能量越高;Y掺杂的锐钛矿体系具有铁磁性,因而晶格中的自旋能级分裂效应能降低锐钛矿的带隙宽度,但当Y掺杂量升高时,这种影响显著减弱;随着Y掺杂量增加,弱束缚的O-2p态电子浓度增加,导致价带顶的O-2p态跨越费米能级,使得带隙值减小,进而提高了改性锐钛矿TiO2对可见光的吸收系数.The anatase TiO2 models with undoped and three Y doping amounts were established. Based on first principle,the formation energy,magnetism,electronic structure and absorption spectrum of all models were calculated. Results showed that there is no cluster trend between different Y atoms doped into the anatase lattice;the larger the Y doping amount,the higher the energy required to achieve doping;Y doped anatase is ferromagnetic,so that the spin-electron band splitting effect in the lattice can reduce the band gap of anatase;but when the Y doping amount increases,this effect is significantly weakened. As the Y doping amount increases,the weakly bound electron concentration of O-2 p states increases,causing the O-2 p state at the valence band maximum to cross the Fermi level,which reduces the band gap and further improves the absorption coefficient for visible light of anatase TiO2.

关 键 词：Y掺杂量 第一性原理 电子结构 吸收光谱 

分 类 号：O481.1[理学—固体物理]