(齐齐哈尔大学 化学与化学工程学院，齐齐哈尔 161006)
摘 要: 应用基于密度泛函理论的第一性原理平面波超软赝势方法研究N和Al单掺杂和共掺杂锐钛矿相TiO2的电子结构、能带结构、态密度及光学性质。结果表明，掺杂后TiO2的晶格常数、原子间的键长、晶胞体积都发生了不同程度的变化；单掺杂和共掺杂均使得禁带宽度减小，而且位于价带和导带之间的杂质能级能够捕获由价带跃迁至导带的电子，减少光生载流子的复合率，提高TiO2的光催化性能；与单掺杂相比，共掺杂能级分裂较明显，吸收光谱红移幅度更大。
关键字: TiO2；N-Al共掺杂；能带；第一性原理；态密度
（College of Chemistry and Chemical Engineering, Qiqihar University, Qiqihar 161006, China）
Abstract:The electronic structures of N-doped, Al-doped and N-Al co-doped anatase TiO2 were investigated by the first-principles plane wave ultra-soft pseudo-potential method based on the density functional theory (DFT). The crystal structures, energy bands, density of states (DOS) and optical properties were analyzed. The results indicate that the lattices, cell volumes of TiO2 and bond length of atoms of TiO2 after doping have different degrees of change. The band gap of single doped samples is narrowed as the same as the N-Al co-doped TiO2. Also the impurity energy levels appear near the Fermi level，which can reduce the recombination rates of photoexcited carriers, so, the photo catalysis efficiency of TiO2 is improved. The N-Al co-doped anatase TiO2 shows a stronger red-shift in the absorption edge than the single doped samples，and its energy level splitting is more obvious.
Key words: TiO2; N-Al co-doping; energy band; first-principles; states density
