摘要
利用密度泛函理论体系下的第一性原理平面波超软赝势法,研究Al单掺杂和S单掺杂以及Al/S共掺杂金红石相TiO_2的能带结构、态密度和光学性质。结果表明:Al单掺杂导致禁带宽度减小为1.79eV,并且在价带上方形成了一条杂质能带;S单掺杂导致费米能级上移靠近导带,直接带隙减小为0.816eV;Al/S共掺杂导致能带结构中出现了3条杂质能带,直接带隙约0.841eV,杂质能级主要由Al原子的3p轨道和S原子的3p轨道组成。Al/S共掺杂后使TiO_2的吸收带产生红移,在可见光区具有较大的吸收系数,能够增强电子传输能力和抑制电子空穴对复合。
The electronic structure and optical properties of Al doped,S doped and Al-S co-doped rutile TiO2 were studied by using plane wave pseudo potential method of first-principles based on density functional theory.The results showed that Al doping leaded to the width of gap decreased to 1.79 eV,and the valence band was formed with a S doped impurity.The Fermi level shifted near the conduction band,the direct band gap was reduced to 0.816 eV.Al and S Co-doped leaded band structure appeared in the band three impurities,the direct band was reduced to 0.841 eV,the impurity level was mainly composed of Al 3 p orbital and S 3 p orbital.Mn-S co-doped TiO2 leaded to a red shift of TiO2 absorption band,and the greater absorption coefficient in visible region,and enhanced electron transport capacity,and suppressed electron hole pair compound.
作者
李森林
黄金亮
宁向梅
陈永超
师清奎
Li Senlin;Huang Jinliang;Ning Xiangmei;Chen Yongchao;Shi Qingkui(School of Materials Science and Engineering, Henan University of Science and Technology,Luoyang 471023)
出处
《化工新型材料》
CAS
CSCD
北大核心
2019年第5期156-159,163,共5页
New Chemical Materials
基金
河南省自然科学基金(162300410088)
