空位缺陷金红石型TiO2电子结构和光学性质的理论研究.docVIP

空位缺陷金红石型TiO2电子结构和光 学性质的理论研究 杨志怀张云鹏许强张美光张蓉 西安理工大学材料科学与工程学院宝鸡文理学院物 理与光电技术学院西北工业大学理学院 基于密度泛函理论（DFT）的第一性原理模守恒赝势方法，对纯金红石型TiO2和 Ti、0两种空位缺陷相的几何结构、能带结构、态密度（DOS）以及光学性质进 行了系统地对比研究。结果发现，含有空位缺陷的TiO2键长增大，原子布局值 减小并出现微弱的磁性;空位缺陷导致导带变窄，导带和价带都向低能级方向移 动，由空位原子贡献的载流子增强了体系的电导率，费米能级上移进入导带;与 纯金红石型1^02的直接带隙宽度（3.0eV）相比较，Ti空位缺陷相转变为P型半 导体且直接带隙为1. 816eV，而0空位缺陷相转变为n型半导体且间接带隙为 1.961eV。同吋，两种空位缺陷结构的介电峰显著红移，折射率有明显变化，对 可见光区的吸收系数均比纯Ti02高。与0空位结构相比，Ti空位结构的介电常 数、折射率、消光因子和对可见光的吸收强度更大，更能增强电子在低能端的光 学跃迁，具有更佳的可见光催化性能。 关键词： 第一性原理;电子结构;光学性质;金红石型Ti02;空位缺陷; 杨志怀（1967-），男，副教授，研究生，主要研宄方向为光电 功能材料. 张云鹏，E-mail: ypzhang@xaut. edu.cn 2017-03-02 基金：国家自然科学基金11704007） Study on electronic and optical properties of vacancies rutile Ti02 YANGLZhi-huai ZHANG Yun-peng XUQiang ZHANG Mei-guang ZHANG Rong School of Materials Science and Engineering， Xiz an University of Technology; College of Physics and Optoelectronics Technology， Baoji University of Arts and Sciences; School of Natural and Applied Science， Northwestern Polytechnical University; Abstract： The crystal structures, band structures, density of states and optical properties of Ti and 0 vacancies in rutile TiO2 in compari si on with those of pure rutile Ti02 are investigated, by using the firstprinciplcs based on density functional theory (DPT) method and the norm conserving pseudopotential scheme. The obtained results show that both vacancy-doped structures exhibit a weak magnetism, and a larger bond length and atomic population for Ti-0 bond. The conduction band gaps decrease and both conduction and valence bands move towards the low energy direction in the vacancy-doped structures, and the contribution of atomic vacancy carriers thus enhances the electrical conductivity of the system. By introducing vacancies in rutile TiO2, the Ti-vacancy phase shows a p-type semi conducting nature with energy gap of 1. 816 eV, and the 0-vacancy phase shows an n-type semiconducting nature with energy gap of 1. 961 eV. Meanwhile, the dielectric peaks of the vacancy-doped st