| Cu掺杂MgF2晶体的电子结构及光学特性 |
| |
| 引用本文： | 张治宇,韩培德,张彩丽,张雪,孙向雷,李玉平.Cu掺杂MgF2晶体的电子结构及光学特性[J].物理化学学报,2012,28(2):324-330. |
| |
| 作者姓名： | 张治宇 韩培德 张彩丽 张雪 孙向雷 李玉平 |
| |
| 作者单位： | 1. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China;
2. Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, P. R. China |
| |
| 基金项目： | 国家自然科学基金(50874079,51002102);太原市科技项目(100115105)资助~~ |
| |
| 摘 要： | 基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,计算了纯的MgF2晶体和掺杂不同原子分数(2.08%,4.16%,6.24%)Cu的MgF2晶体结构、电学性质以及光学性质.结果表明:Cu的掺入导致MgF2晶体禁带宽度逐渐变窄,并且Cu掺杂使得MgF2晶体折射率和吸收峰增加,特别是在4eV附近区域出现了新吸收峰.同时也给出了引起体系性质变化的物理机制,Cu掺杂MgF2晶体在光电化学方面有着潜在的应用价值.
|
| 关 键 词： | 密度泛函理论 电子结构 光学特性 Cu 掺杂 MgF2 |
| 收稿时间： | 2011-07-20 |
| 修稿时间： | 2011-12-06 |
Electronic Structures and Optical Properties of Cu:MgF2 Crystal |
| |
| ZHANG Zhi-Yu,HAN Pei-De,ZHANG Cai-Li,ZHANG Xue,SUN Xiang-Lei,LI Yu-Ping.Electronic Structures and Optical Properties of Cu:MgF2 Crystal[J].Acta Physico-Chimica Sinica,2012,28(2):324-330. |
| |
| Authors: | ZHANG Zhi-Yu HAN Pei-De ZHANG Cai-Li ZHANG Xue SUN Xiang-Lei LI Yu-Ping |
| |
| Institution: | 1. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China;
2. Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, P. R. China |
| |
| Abstract: | Based on the density functional pseudopotential method,the geometries,electronic structures,and optical properties of MgF2 with different atomic fractions of Cu doping(2.08%,4.16%,and 6.24%) are compared in detail.Cu substitution of the Mg sites induces an effective reduction of the band gap of MgF2;and the band gap is continuously reduced with increasing Cu doping level.Also,the calculations show that the refractive index and absorption increase with increasing Cu doping.More importantly,an absorption around 4 eV is found.The mechanisms of this transition in the doped and undoped materials are discussed.The Cu doped MgF2 system could be a potential candidate for photoelectrochemical applications. |
| |
| Keywords: | Density functional theory Electronic structure Optical property Cu Dope MgF2 |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
| 点击此处可从《物理化学学报》下载免费的PDF全文 |
|
