掺杂TiO2的电子结构研究-材料物理与化学专业论文.docxVIP

华 华 中 科 技 大 学 硕 士 学 位 论 文 PAGE 2 PAGE 2 Abstract TiO2 is a semiconductor material which has excellent physical and chemical properties, it has been extensively applied in many fields like sun block makeup、sterilization and photo-induced degradation. And these applications are based on it’s absorption in ultraviolet light or anatase TiO2’s photo-induced catalytical degration. In order to expand the spectrum range of photo absorption of TiO2, increase the efficiency of degration under visible light, researchers have done a lot of work in many ways and made certain progress, and also met some questions and controversies. Based on these questions and controversies, this thesis calculate a part of single doped and co-doped anatase TiO2 using the First-principles method, then we do some experiments and derive some conclusions, the major work of this thesis includes: At first we introduce the properties、catalytic principle and recent development of TiO2，and introduce the First-principles method、Density Functional Theory (DFT)、Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA). Then we calculate the C-doped anatase TiO2 using the CASTEP software, the result is that the band gap increases, and there are impurity bands in the band gap, these bands can be the donor and receptor of electronics, then the visible light will be absorbed, and we calculate the absorbtion edge, the result is close with the experiment. Then we calculate the V-doped anatase TiO2 using the First-principles method, the result is that the dopant introduces the impurity band, decrease the band gap. We predict that the absorption edge is 384nm before doping and 448nm after doping, and its absorption peak don’t change after doping; we prepared different doping consistency of V-doped TiO2 using sol-gel method, we found that the absorption peak is about 300nm, the absorption edge shift red after doping, and the shift value first increase then decrease as the doping consistenc