Mg掺杂锐钛矿相TiO_2的第一性原理计算  

First-principle Calculation of Mg Doped Anatase TiO_2

作　　者：郑树凯[1,2] 吴国浩[1,2] 赵瑞[1,2] 康健楠[1,2] 刘素平[1,2] 

机构地区：[1]河北大学电子信息工程学院,河北保定071002 [2]河北大学计算材料研究中心,河北保定071002

出　　处：《中国粉体技术》2013年第2期16-18,23,共4页China Powder Science and Technology

基　　金：河北省自然科学基金项目;编号:E2012201088;河北省保定市科学技术研究与发展计划项目;编号:11ZG030

摘　　要：利用基于密度泛函理论的第一性原理对不同浓度Mg掺杂锐钛矿相TiO2的电子结构和光学特性进行理论计算.结果表明,随着Mg掺杂浓度的增大,锐钛矿相TiO2的晶格膨胀程度越大,带隙宽度增大并且吸收边蓝移；不同掺杂浓度下Mg的3s和2p轨道对锐钛矿相TiO2的价带和导带组成贡献较小；在波长约为200～595、595～800 nm的光区内,Mg掺杂锐钛矿相TiO2的光吸收能力分别减弱和增强.Theoretical computations for electronic structures and optical properties of different concentrations of Mg doped anatase TiO2 were carried out using first-principle based on the density functional theory.The results indicate that with the increase of Mg doping concentration,the lattice expansion of anatase TiO2 is enlarged,the band gap increases and the absorption edge blue shifts.With different doping concentrations,3s and 2p orbitals of Mg have little contribution to the composing of valence band and conduction band of anatase TiO2.Comparing with pure anatase TiO2,the absorption ability of Mg doped anatase TiO2 decrease and increase respectively in the light range of wavelength between about 200 to 595 nm and 595 to 800 nm.

关 键 词：密度泛函理论 第一性原理 锐钛矿 

分 类 号：TG146.4[一般工业技术—材料科学与工程]