Co和Ag掺杂对TiO2的改性作用研究

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.

Study on structure and properties of Ag and Co doped-TiO2 by first-principles calculations

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 Co2Ti14O32 with rutile structure,the doping atoms tended to align along c axis in rutile TiO2,and ferromagnetic 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 semiconductive and photocatalysed activities under visible light irradiation.