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| (Fe,N)双掺杂MgF2电子结构和光学性质的第一性原理研究 | |
| 引用本文： | 王霞,李宗宝,谢泉,邓明森.(Fe,N)双掺杂MgF2电子结构和光学性质的第一性原理研究[J].东北师大学报(自然科学版),2012,44(3):101-106. |
| 作者姓名： | 王霞 李宗宝 谢泉 邓明森 |
| 作者单位： | 1. 铜仁学院生物科学与化学系,贵州铜仁,554300 2. 铜仁学院物理与电子科学系,贵州铜仁,554300 3. 贵州大学理学院新型光电子材料与技术研究所,贵州贵阳,550025 4. 贵州师范学院应用物理研究所,贵州贵阳,550018 |
| 基金项目： | 贵州省自然科学基金资助项目(黔科合J字[2012]2315号);铜仁学院自然科学基金资助项目(TS1005) |
| 摘 要： | 采用基于密度泛函理论(DFT)平面波超软赝势方法并选择GGA+ PBE相关泛函理论,计算并对比了纯MgF2晶体、Fe掺杂MgF2晶体、N掺杂MgFz晶体和(Fe,N)不同位置双掺杂MgF2晶体的晶体结构、电子结构以及吸收光谱.研究了不同替位掺杂方式对MgF2光催化活性的影响,并在此基础上给出了掺杂后离子之间的协同作用机理.结果表明:Fe和N近邻双掺杂在可见光范围内的光吸收效率较非近邻更强,为(Fe,N)双掺杂调制的较佳方式. |
| 关 键 词： | 密度泛函理论 氮铁双掺杂MgF2 电子结构 光学性质 |
First-principles study on electronic structures and optical properties of MgF2 codoped with febalt and nitrogen |
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| WANG Xia , LI Zong-bao , XIE Quan , DENG Ming-sen.First-principles study on electronic structures and optical properties of MgF2 codoped with febalt and nitrogen[J].Journal of Northeast Normal University (Natural Science Edition),2012,44(3):101-106. | |
| Authors: | WANG Xia LI Zong-bao XIE Quan DENG Ming-sen |
| Institution: | 1.Department of Biological Sciences and Chemistry,Tongren University,Tongren 554300,China; 2.Department of Physics and Electronic Science,Tongren University,Tongren 554300,China; 3.Institute of Advanced Optoelectronic Materials and Technology,College of Science,Guizhou University,Guiyang 550025,China; 4.Institute of Applied Physics,Guizhou Education College,Guiyang 550018,China) |
| Abstract: | The crystal structure has been calculated,the electronic structure and optical absorption of pure,Fe-doped,N-doped and(Fe,N)-codoped MgF2 by using density functional theory based on first-principles ultrasoft pseudopotential method.The mechanism of the activity of optical absorption and the interaction of p-and d-states for all the doped MgF2 have been investigated.The calculated results show that the optical absorption efficiency in the visible-light of Fe next to N co-doped is larger than that of Fe far away N,which indicating the first-rank of co-doped way for MgF2. |
| Keywords: | density functional theory MgF2 codoped with febalt and nitrogen electronic structure optical properties |
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