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中文摘要：
采用基于密度泛函理论（DFT）框架下的第一性原理平面波赝势（PWPP）方法,模拟计算了Cu、N共掺杂锐钛矿Ti O2,讨论了Cu掺杂、N掺杂、Cu、N共掺杂对锐钛矿Ti O2的晶体结构、能隙、态密度等的影响。结果表明Cu、N共掺杂锐钛矿Ti O2晶体后,导带主要由N-2p和Ti-3d轨道上的电子构成,价带主要由O-2p和Cu-3d轨道上的电子构成,禁带宽度（Eg）变小,Ti O2的吸收带红移,费米能级降低,体系稳定性提高,从而有助于提高Ti O2的光催化活性。
英文摘要：
Using density function theory（DFT）,the geometry,band structure and electronic density of states of Cu-N co-doped anatase titanium dioxides（Cu-N/TiO2） were studied at plane wave ultra-soft pseudo-potential（PWPP） level.The conduction bands involve N-2p and Ti-3d electrons,and value bands include O-2p and Cu-3d electrons in Cu-N/TiO2.The forbidden band becomes narrower,and the Fermi energy becomes lower at the same time.It may lead us to the conclusion that there should be a red shift of the absorption band to enhance the nature-light photocatalytic activity of TiO2 with the adulteration of Cu and N.
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