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本文采用第一性原理平面波超软赝势方法,通过搭建混晶界面的方式计算并分析了TiO_2混晶的光催化性能.从光的吸收能力、光生电子-空穴对的分离效率以及载流子的转移效率三方面,与锐钛矿相和金红石相TiO_2单晶进行对比分析.结果显示TiO_2混晶的电子-空穴对分离率高于锐钛矿相TiO_2、金红石相TiO_2单晶,TiO_2混晶中吸收峰明显红移,表明TiO_2混晶的光催化性能好于锐钛矿相和金红石相TiO_2.
In this paper, the first-principle plane wave super soft pseudopotential method was used to calculate and analyze the photocatalytic performance of mixed TiO_2 crystal by setting the interface of mixed crystal.From the light absorption capacity, the separation efficiency of photogenerated electron-hole pairs, The results show that the rate of electron-hole pair separation of anatase phase is higher than that of anatase phase TiO_2, rutile phase TiO_2 single crystal, TiO_2 mixed crystal The red shift of the absorption peak shows that the photocatalytic activity of TiO_2 mixed crystal is better than that of anatase phase and rutile phase TiO_2.