Ce-N-C共掺对锐钛矿TiO_(2)(101)面电子结构和光学性质的影响

Electronic Structure and Optical Properties of Ce-N-C Co-doped Anatase-TiO_(2) on the Surface of(101)

基于广义梯度近似的第一性原理,分析了Ce-N-C三元素共掺杂对锐钛矿TiO_(2)(101)面光学吸收性质的影响,结果表明:Ce、N、C掺杂锐钛矿TiO_(2)后Ce原子倾向于占据间隙位置而C和N原子更倾向于替位O原子。Ce、N、C掺杂一方面使带隙减小,另一方面在禁带中引入了Ce-4f、N-2p、C-2p杂质态,这都有利于可见光的吸收。另外Ce、N、C掺杂锐钛矿TiO_(2)(101)面的带隙和带边位置都得到很好的调控,满足光催化制氢条件。

Based on the first-principle of generalized gradient approximation(GGA),the effects of Ce-N-C co-doping on the optical absorption properties of anatase TiO_(2)(101)surface were analyzed.The results reveal that for Ce-N-C co-doping anatase TiO_(2),Ce atom tends to occupy interstitial sites,while C and N atoms tend to substitute O sites.On the one hand,Ce-N-C co-doping can reduce the band gap,and on the other hand,Ce-4 f,N-2 p,C-2 p impurity states are introduced in the forbidden band,which are all favorable for the absorption of visible light.In addition,the band gap and band edge of Ce-N-C co-doping anatase TiO_(2)(101)surface are well regulated,which satisfies the requirement of photocatalytic hydrogen production.