The influence of defect on Mo-doped TiO2 by First Principles Studies

摘要：

　　TiO2 doped with transition metals has been shown with improved photocatalytic efficiency.Here we investigate the electronic and optical properties of Mo-doped TiO2 with defects by density functional theory (DFT) calculations.For rutile and anatase phase,band gap of TiO2 decreases continuously with the increasing of the Mo doping level.The 4d electrons of Mo introduce localized states in the forbidden band of TiO2,which shifts the absorption edge into the visible light region and enhances the photocatalytic activity.Since the defect is universally distributed in TiO2 or doped TiO2,we systemically study the effect of oxygen deficiency,which involves oxygen vacancy or interstitial Mo atom.Oxygen vacancies associated with the doped Mo atoms or interstitial Mo will reduce the spin polarization and magnetic moment of Mo-doped TiO2.Meanwhile,oxygen deficiency has a negative impact on the improved photocatalytic activity of Mo-doped TiO2.Our results indicate that substitutional Mo,interstitial Mo,or oxygen vacancy has different impact on the electronic/optical properties of TiO2 and suits for different applications.

作者: Xiaohui Yu Tingjun Hou Xuhui Sun Youyong Li

作者单位: Institute of Functional Nano & Soft Materials(FUNSOM)and Jiangsu Key Laboratory for Carbon-Based Functional Materials &Devices, Soochow University, Suzhou, Jiangsu 215123, P.R.China

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 520-538

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）