| N掺杂p-型ZnSe电子结构的第一性原理计算 |
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| 引用本文： | 李宗宝,王霞.N掺杂p-型ZnSe电子结构的第一性原理计算[J].四川大学学报(自然科学版),2009,46(4):1038-1042. |
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| 作者姓名： | 李宗宝 王霞 |
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| 作者单位： | 1. 铜仁学院物理系,铜仁,554300,
2. 铜仁学院生化系,铜仁,554300 |
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| 基金项目： | 贵州省自然科学基金（黔教科2007096） |
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| 摘 要： | 采用基于密度泛函理论（DFT）的第一性原理全电子势线性缀加平面波方法(FPLAPW)，对N掺杂ZnSe晶体的几何结构进行了优化，从理论上给出了N掺杂ZnSe晶体结构参数并对中心Zn原子近邻和次近邻位N掺杂前后总态密度及分态密度进行了对比分析，讨论了不同Se位N掺杂对ZnSe晶体性能的影响，在次近邻掺杂中，晶体表现出更为优良的半导体性质.
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| 关 键 词： | 密度泛函理论 第一性原理 N掺杂ZnSe |
| 收稿时间： | 9/9/2008 9:09:35 AM |
First-principles Calculation of p-type ZnSe Electronic Structure by Doping with N |
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| LI Zong-Bao and WANG Xia.First-principles Calculation of p-type ZnSe Electronic Structure by Doping with N[J].Journal of Sichuan University (Natural Science Edition),2009,46(4):1038-1042. |
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| Authors: | LI Zong-Bao and WANG Xia |
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| Institution: | Department of Physics, Tongren University;Department of Chemistry, Tongren University |
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| Abstract: | The electronic structures of pure and N-doped sphalerite ZnSe were calculated using full-potential linearized augmented plane wave method(FP_LAPW) based on the DFT. Cell parameters of both doped and undoped were calculated theoretically. And the structure change, partial and total density of state of doped ZnSe crystals were calculated and analyzed in detail. |
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| Keywords: | density functional theory first-principle N-doped ZnSe |
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