非金属杂质掺杂TiO2半导体改善对可见光区域的光催化性质是近年来的一个研究热点,但相关杂质缺陷的形成能研究却不多.通过基于密度泛函理论的平面波超软赝势方法,研究了非金属元素C、N、F掺杂锐钛矿型TiO2之后的缺陷形成能与电子性质.结果表明,3种元素掺杂进入TiO2后缺陷形成能的大小排序为C＞N＞F,说明F元素最容易掺杂进入TiO2晶格.但是掺入F元素后对TiO2禁带宽度的改变不大,在提高TiO2对可见光的响应方面F元素的效果不如N、C两种元素.因此,对于掺杂来改善TiO2对可见光的响应方面,N元素比C、F的效果更好.
参考文献
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