摘要
通过基于密度泛函理论的第一性原理,计算了非金属C、N共掺杂TiO_2的缺陷形成能和能带结构,并与实验研究结果进行了比较。研究结果显示,C、N分别取代Ti、O掺杂形式的缺陷形成能高于C、N均取代O掺杂形式,C、N共掺时,C、N分别取代Ti、O更易实现;与纯锐钛矿相TiO_2相比,C单掺、N单掺及C、N共掺均能减小TiO_2的禁带宽度,但共掺体系比单掺体系的禁带宽度窄化程度更高;共掺模式比单掺模式更有利于TiO_2可见光响应能力及可见光催化活性的提高。
On the first principles density functional theory, the defect formation energy and the band structure of C, N co-doped TiO2 were calculated, and compared with the experimental result. The result shows, the defect formation energy of the pattern C-substitution of Ti and N-substitution of O is higher than that of the pattern C, N-substitution of O, so the preceding pattern is occurs preferentially. Compared with pure anatase TiO2, C-doped, N-doped and C, N co-doped can all reduce the band gap of TiO2, but the band gap narrowing of multi-elements co-doped TiO2 is more than solo-element-doped TiO2. Compared with the solo-element-doped TiO2, the multi-elements co-doped TiO2 is more advantageous for TiO2 to increase the visible light response ability and visible light photocatalytic activity.
作者
赵林
谢艳招
陈日华
刁勇
ZHAO Lin;XIE Yan-zhao;CHEN Ri-hua;DIAO Yong(School of Medicine,Huaqiao University,Quanzhou 362021, China;Fujian Normal University Minnan Science and Technology Institute, Quanzhou 362332, China)
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2018年第12期2663-2668,共6页
Journal of Synthetic Crystals
基金
国家自然科学基金(U1405215)
福建省教育厅科技类(产学研)资助项目(JAT160671)
福建省泉州市科技局资助项目(2016G061)
