Cu-X（X=F, Cl, Br, I）共掺杂锐钛矿TiO2的光学性质  

Optical properties of Cu-X（X=F, Cl, Br, I） co-doped anatase-TiO2

作　　者：董明慧 苑光明 王学文 刘恩超 王立辉 DONG Minghui;YUAN Guangming;WANG Xuewen;LIU Enchao;WANG Lihui(Department of Basic, Qilu Institute of Technology, Jinan 250200, China;State Key Laboratory of Crystal Materials, Shandong University, Jinan 250200, China)

机构地区：[1]齐鲁理工学院基础部,济南250200 [2]山东大学晶体材料国家重点实验室,济南250200

出　　处：《功能材料》2020年第3期3150-3156,共7页Journal of Functional Materials

基　　金：国家自然科学基金资助项目(51602102,51874079);齐鲁理工学院教学改革资助项目(JG201858)

摘　　要：采用密度泛函理论,研究了Cu-X(X=F,Cl,Br,I)掺杂对锐钛矿TiO2光学性质的影响。结果表明,Cu-X(X=F,Cl,Br,I)共掺杂锐钛矿TiO2的形成能是负值,容易实现掺杂;Cu-X(X=F,Cl,Br,I)共掺杂TiO2一方面使带隙减小,另一方面Cu的3d态和卤族元素的p态电子在禁带中形成杂化态,有利于可见光的吸收,防止光生载流子与空穴的复合;Cu-X(X=F,Cl,Br,I)共掺杂TiO2后介电常数、吸收系数、折射率、光电导产生了红移,有利于可见光的吸收。By using density functional theory(DFT),optical properties of Cu-X(X=F,Cl,Br,I)co-doped anatase-TiO2were investigated.The results reveal that Cu-X(X=F,Cl,Br,I)co-doped anatase TiO2structures wereeasy to be formed because of the negative formation energies.Cu-X(X=F,Cl,Br,I)co-dopedTiO2 reduced the band gap on the one hand,and on the other hand,the 3d state of Cu and the p-state electron of a halogen element formed a hybrid state in the forbidden band,which was beneficial to visible light,and prevented the recombination of photogenerated carriers and holes.Finally,Cu-X(X=F,Cl,Br,I)co-doped TiO2 ledto red shift of the dielectric constant,absorption coefficient,refractive index and photoconductivity,which was beneficial to absorb visible light.

关 键 词：锐钛矿TIO2 第一性原理 电子结构 光学性质 

分 类 号：TB34[一般工业技术—材料科学与工程] TH142[机械工程—机械制造及自动化]