%0 Journal Article
%T First-principles calculations of P-doped anatase TiO2<br>P掺杂锐钛矿相TiO2的第一性原理计算
%A Zheng Shu-Kai
%A Wu Guo-Hao
%A Liu Lei
%A <br>郑树凯
%A 吴国浩
%A 刘磊
%J 物理学报
%D 2013
%I 
%X The lattice parameters, charge populations, band structures, density of states and absorption spectra of P-doped anatase TiO2 are calculated using the first-principles based on the density functional theory. The results indicate that when the Ti atom is substituted for P atom, the volume of TiO2 decreases. When P atom substitutes for O atom or exists as interstitial atom, the volume of TiO2 increases. The substitutional P at Ti site and interstitial P are oxidized to different degrees, and the substitutional P at O site is reduced a little. The different three sites of P doping result in the increase of anatase TiO2 forbidden gap width and the introduction of local doping energy levels. The band gap increasing of P-doped anatase TiO2 is in the following sequence: interstitial P>substitutional P at Ti site>substitutional P at O site. The absorption spectra indicate that the substitutional P at Ti site cannot enhance the visible light absorption ability of the anatase TiO2, whereas the interstitial P strongly enhances the visible light absorption ability of the anatase TiO2. The interstitial P is probably an important reason for the experimental enhancement of the photocatalytic activity of P-doped anatase TiO2.
%K P doping
%K anatase TiO2
%K first-principles<br>P掺杂
%K 锐钛矿相TiO2
%K 第一性原理
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=624C45FD0BDC9CE07CE1DE781F273A46&yid=FF7AA908D58E97FA&iid=E158A972A605785F&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=0