【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。更多还原

【Abstract】 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.更多还原