运用第一性原理超软赝势方法计算了不同Al掺杂浓度对TiO2能带结构、分波态密度、光吸收谱图的影响.计算结果表明:Al原子进入TiO2晶格后,晶胞体积减小;随着掺杂浓度的增大,禁带宽度减小,吸收带边红移越来越明显;不同掺杂浓度下,虽然Al的3s和3p轨道对导带和价带贡献较小,但对TiO2可见光吸收能力大有改善;在波长为100～280nm处,Al掺杂TiO2的紫外光吸收能力有所降低,波长为450～1000nm时,TiO2的可见光吸收能力明显增强.对比四种不同掺杂浓度下TiO2的光催化活性,发现浓度为9％左右时催化效果更好一些.
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