宁夏大学学报（自然科学版）2017，Vol.38Issue(4)：353-359,7.
Cu掺杂A-TiO2电子结构和光学性质的第一性原理研究
The First-Principles Calculations Study on Electronic Structures and Optical Properties of Cu Doped A-TiO2
摘要
Abstract
The article calculated and studied different concentrations of Cu-doped A-TiO2 electronic structures and optical properties with first principles calculations based on density-functional-theory.The result shows that,p type Cu doping will bring in impurity energy level in forbidden zone,the number of impurity level,meanwhile,will increase as the addition of Cu-doped atom,and the width of forbidden zone of doping system will be broaden as the appearance of impurity level,but the effective forbidden band turns narrow.The energy of electrons required to transition from a low-energy to a high energy level will decrease,the optical absorption spectrum peak of doping system shows distinct red shift,and the doping system shows a new absorption peak at visible region (680 nm).The Cu-doped A-TiO2 net absorption to visible light turns optimum when the doping density of Cu atom reaches 4.17％.Stable absorption of visible light can effectively promote the performance of A-TiO2 photocatalyst,and can provide reference for preparation of high-efficiency A-TiO2 semiconductor photocatalysis material research.关键词
第一性原理计算/Cu掺杂/TiO2/电子结构/光学性质Key words
the first-principles calculations/Cu doping/TiO2/electronic structure/optical properties分类
化学化工引用本文复制引用
潘凤春,林雪玲,高华,王旭明,赵雪,陈焕铭..Cu掺杂A-TiO2电子结构和光学性质的第一性原理研究[J].宁夏大学学报（自然科学版）,2017,38(4):353-359,7.基金项目
宁夏自然科学基金资助项目(NZ17039) （NZ17039）
国家自然科学基金资助项目(11764032,11665018,11662014) （11764032,11665018,11662014）
宁夏高等学校科学技术研究基金资助项目(NGY2016004,NGY2015031,NGY2015049) （NGY2016004,NGY2015031,NGY2015049）
