摘要
采用第一性原理研究了稀土元素X (Sc、La、Nd、Eu)单掺杂以及X-I共掺杂对锐钛矿相TiO_(2)的电子结构、形成能、态密度以及带边位置的影响。研究结果表明:稀土元素单掺以及X-I共掺杂锐钛矿相在富氧环境下的形成能均为负值,因此在富氧环境下更容易制备各掺杂体系。稀土元素X (Sc、La、Nd、Eu)单掺杂以及X-I共掺杂对锐钛矿相TiO_(2)的光学性质的影响有以下3个方面:首先各掺杂体系的禁带宽度均减小,尤其是共掺杂体系禁带宽度减小更明显;其次,在共掺杂体系中出现杂化能级,有利于对可见光的吸收;最后,各掺杂体系(除Nd-I-TiO_(2)外)均是潜在的光解水制氢的材料。
The effects of X (Sc,La,Nd,Eu) single doping and X-I co-doping on the electronic structure,formation energy,density of state and band edge position of anatase phase TiO_(2)were studied by first principle.The results showed that the formation energy of rare-earth element mono-doped and X-I co-doped anatase phase was negative in the oxygen-rich environment,so it was easier to prepare each doping system in the oxygen-rich environment.The influence of rare earth element X (Sc,La,Nd,Eu) single doping and X-I co-doping on the optical properties of anatase TiO_(2)were as follows:Firstly,the band gap width of each doping system decreased,especially the band gap width of the co-doping system decreases significantly;Secondly,hybrid energy levels appeared in the co-doping system,which was beneficial for the absorption of visible light.Finally,all doping systems (except Nd-I-TiO_(2)) were potential materials for hydrophotolysis.
作者
谭敏
靳宝霞
王栋
方志杰
张金省
TAN Min;JIN Bao-xia;WANG Dong;FANG Zhi-Jie;ZHANG Jin-Sheng(Liuzhou Institute of Technology,Liuzhou Guangxi 45616,China;College of Science,Guangxi University of Science and Technology,Liuzhou Guangxi 545006,China)
出处
《当代化工》
CAS
2022年第11期2527-2533,共7页
Contemporary Chemical Industry
基金
国家自然科学基金项目(项目编号:11864005)
广西高校中青年教师科研基础能力提升项目(项目编号:2020KY60008、2021KY1721、2022KY1693)
柳州市科技计划项目(项目编号:2020PAAA0608)。
