《TiO2掺杂N的理论研究》》-毕业论文.doc

TiO2掺杂N的理论研究 摘要 本论文选取周期性平板模型，采用广义梯度密度泛函理论方法，使用CASTEP软件，对N掺杂锐钛矿型和金红石型的TiO2电子和光催化性能的进行了研究。分别计算了N位于Hollow ，N取代晶格氧，N取代晶格氧且表面有氧空位和N位于Hollow位且表面有氧空位四种N掺杂方式，讨论了掺杂造成的晶格缺陷,以及其能带结构发生的变化,带隙宽度的减小。计算结果表明四种掺杂方式带来的影响是不同的。通过分析态密度和能带边缘可知，发现N取代晶格氧时带隙变化并不大，而N在Hollow位和N位于Hollow位且表面有氧空位时带隙变化较大，当N取代晶格氧且表面有氧空位时，价带顶端和导带低端分别出现杂质带，使得带隙减小最大，光响应红移，光催化活性增强。 关键词：TiO2，N掺杂，电子结构，DFT，光催化 Theoretical Study of N-doped TiO2 Abstract Using density functional theory (DFT) calculation within the CASTEP code, we investigated the electronic structure and photocatalytic activity of N-doped anatase TiO2 and rutile TiO2.We calculated four N-doped models: in Hollow site, substitutional lattice oxygen,substitutional lattice oxygen with oxygen vacancy on the surface, in Hollow site with oxygen vacancy on the surface.We discussed the crystal defects that N-doping resulted in,the changes of band structure,and the decreasing band gap.Our calculations showed that the effect between four N-doped models was different.By analysing the density of states and the band edge,we found that the band gap didn’t change much when N substituted lattice oxygen,however the band gap changed much,when N is in Hollow site and in Hollow site with oxygen vacancy on the surface.when N substituted lattice oxygen with oxygen vacancy on the surface,the top of valence band and the bottom of conduction band appeared impurity band respectively,it made the band gap decreased the maximum,light activity appeared red shift, and the photocatalytic activity enhanced. Keywords: TiO2, N doping, electronic structure, DFT, photocatalytic 目录 TOC \o "1-3" \h \z \u HYPERLINK \l "_Toc263002410" 摘要 PAGEREF _Toc263002410 \h I HYPERLINK \l "_Toc263002411" Abstract PAGEREF _Toc263002411 \h II HYPERLINK \l "_Toc263002412" 目录 PAGEREF _Toc263002412 \h III HYPERLINK \l "_Toc263002413" 第一章 前言 PAGEREF _Toc263002413 \h 1 HYPERLINK \l "_Toc263002414" 1.1 TiO2的催化性质与表面性质 PAGEREF _Toc263002414 \h 1 HYPERLINK \l "_Toc263002415" 1.2 TiO2结构 PAGEREF _Toc26300241