摘要
得到了锐钛矿TiO2半导体的原胞结构,用Cu原子置换TiO2原胞中的钛原子,并进行几何优化.通过对能带、 态密度的分析,发现在掺杂Cu后,禁带宽度和价带均变窄,导带变宽,价带在费米能级附近出现特别的峰.掺Cu入TiO2中不仅由Cu的3d态电子产生了杂质能级,同时引起了TiO2的晶格畸变,光催化性能增强,光响应范围扩展至668.2 nm.
Anatase TiO2 semiconductor cell structure was produced firstly followed by the replacement of Ti atom with Cu atom,and then the geometry optimization was carried out.Analyzing the energy band and state density,we found that Cu doping made the band gap and valence band narrower but the conduction band wider,and the valence band has a special peak near the Fermi level.Cu doping in TiO2 not only make Cu 3d state electrons produce impurity levels but also causes lattice distortion of TiO2,thus enhancing the photocatalytic performance and extending the photoresponse range to 668.2nm.
作者
何承冬
张瑜林
He Chengdong;Zhang Yulin(Kunming Engineering&Research Institute of Nonferrous Metallurgy Co.,Ltd.,Kunming 650051,China)
出处
《有色金属设计》
2019年第2期43-46,共4页
Nonferrous Metals Design
作者简介
何承冬(1986—),男,四川大足人,工程师。主要研究方向:有色金属冶炼。
