Co和Ag掺杂对TiO_2的改性作用研究  

Study on structure and properties of Ag and Co doped-TiO_2 by first-principles calculations

作　　者：张立昆[1,2] 吴波[1,2] 王敏[2] 陈露[1,2] 叶国新[2] 陈拓[2] 刘海龙[2] 黄超然[2] 李静玲[3] 

机构地区：[1]福州大学光催化省部共建重点实验室培育基地,福建福州350002 [2]福州大学材料科学与工程学院,福建福州350108 [3]福建工程学院环境与设备系,福建福州350108

出　　处：《福州大学学报（自然科学版）》2012年第3期406-411,共6页Journal of Fuzhou University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(50971043;51171046);教育部留学回国人员科研启动基金资助项目(LXKQ0805);福建省青年科技人才创新基金资助项目(2007F3045);光催化省部共建重点实验室培育基地开放基金资助项目(K-081017)

摘　　要：利用基于密度泛函理论和平面波赝势的第一性原理计算方法,研究Co和Ag分别掺杂金红石型TiO2的电子结构与磁性能.结果表明,Co原子掺杂TiO2后,掺杂原子沿c轴排列时体系最稳定,同时表现出铁磁性.Ag和Co的掺杂都对TiO2的能带结构产生影响,从而减小了带隙.研究结果可望用于优化设计具有稀磁半导特性和可见光催化特性的复合功能材料.The electronic structure and ferromagnetic properties of the transition metals Co and Ag doped - TiO2 were studied by using first - principles calculations based on the density functional theory and projector augmented wave pseudo - potentials method, respectively. In the Co - doped system C02Ti^4032 with mille structure, the doping atoms tended to align along c axis in mille TiO2, and fer- romagnetic state was favorable. The doping elements Co and Ag could both alter the band structure of TiO2 considerably, which thereby affected the optical absorption and photocatalysed activities of TiO2 under visible light irradiation. The results showed that it was possible to design multi - functional Co - doped TiO2 materials with diluted magnetic semicondueilve and photocatalysed activities under visible light irradiation.

关 键 词：CO Ag 金红石型TIO2 第一性原理计算 电子结构 光催化性能 

分 类 号：O471.5[理学—半导体物理]