【摘要】 TiO2作为一种光催化材料,具有广阔的应用领域。近几年,利用掺杂改性来改善TiO2光催化性已成为当今研究的热点。本文采用第一性原理方法和超晶胞模型计算了磷元素掺杂金红石相TiO2的电子结构,并分析了三种不同掺杂位置的电子结构对TiO2光催化性能的影响。计算结果表明,P置换O和P在晶格间隙位置的掺杂对TiO2的带隙影响比较明显,在带隙中均形成了中间掺杂能级,都有可能使TiO2吸收带出现红移现象或产生在可见光区的吸收,但P在晶格间隙位置的掺杂所形成的中间掺杂能级比较平稳,有可能改善TiO2光催化性能,其中磷原子的3p态起了重要作用。更多还原

【Abstract】 TiO₂ as a photocatalysis material is applied widely in many fields.For recent years,doping modification had become an important method to improve the photocatalysis property of TiO₂.In this article,the band structures and state density of phosphorus（P）-doped Rutile titanium dioxide（TiO₂） studied by first-principles simulation with the CASTEP code（Segall et al.,2002） has been used to analyze the effect of three doping positions of P on the capability of photocatalysis.The calculation shows that it has a noticeable effect on the band gap of the rutile TiO₂ when phosphorus atom displaced oxygen atom or lain at the interstitial site,and they formed the additional states in the band gap.Only when P doped at the interstitial site,the energy of the additional states in the band gap is more flat.In this case,it is possible to improve the photocatalysis property of TiO₂.So,It can be suggested that the 3p state of the phosphorus atom plays a significant role in the photoresponse of TiO₂ under visible light irradiation.更多还原