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200⁵95、595⁸00 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。

关键词：密度泛函理论；第一性原理；锐钛矿

Abstract：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.

Keywords：density functional theory;first-principle;anatase