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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：1953 下载量：773
| 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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