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贵金属/非金属共掺杂和单掺杂对锐钛矿电子结构影响研究

发表时间:2012-08-15  浏览量:1411  下载量:595
全部作者: 廖斌,吴先映,梁宏,张旭
作者单位: 射线束技术与材料改性教育部重点实验室,北京师范大学核科学与技术学院
摘 要: 利用基于密度泛函理论线性缀加平面波的方法,计算贵金属Ag,Pt,Au的单掺杂和Ag,Pt,Au与非金属S的共掺杂;比较单和共掺杂对锐钛矿TiO2态密度及能带结构的影响。计算结果表明:单掺杂和共掺杂都使锐钛矿TiO2的禁带宽度不同程度地变窄;贵金属掺杂使得禁带内出现间隙能级,非金属S的掺入使得价带顶位置向禁带方向拓展,因而非金属-金属的共掺杂组合理论上是锐钛矿TiO2禁带宽度达到理想禁带宽度的最好方法;单掺杂和共掺杂不仅改变了禁带宽度值,同时也改变了电子跃迁的方式,AgS和PtS的共掺入使锐钛矿TiO2由直接跃迁变为间接跃迁。
关 键 词: 凝聚态物理;单掺杂;共掺杂;锐钛矿;第一性原理;电子结构
Title: The electron structure of anatase TiO2 co-doped and single-doped with noble metal atoms and/or non metal atoms
Author: LIAO Bin, WU Xianying, LIANG Hong, ZHANG Xu
Organization: Key Laboratory for Radiation Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University
Abstract: In our present work, anatase co-doped and single-doped with noble metal and/or non metal atoms are calculated by first principles basing on functional density theory implemented by WIEN2K software. The calculation result shows that the band-gap of co-doped and single-doped TiO2 are all narrowed, a new impurity band appears among the banning gap after single-doped with noble atom (Ag, Pt and Au), which is different from the single doped TiO2 with non metal S for the shifting of top valence band towards banning gap. Co-doping and single-doping not only can modulate the band-gap width of anatase TiO2, but also the transition type of electrons. For example, direct transition way from H to H of AgS and PtS comparing with the indirect transition way from H to Г.
Key words: condensed matter physics; single-doped; co-doped; anatase; first principles; electron structure
发表期数: 2012年8月第15期
引用格式: 廖斌,吴先映,梁宏,等. 贵金属/非金属共掺杂和单掺杂对锐钛矿电子结构影响研究[J]. 中国科技论文在线精品论文,2012,5(15):1438-1443.
 
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