| 过渡金属M(V,Cr,Mn)掺杂ZnS的电子结构和光学性质 |
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| 引用本文： | 牛毅君,焦照勇,沈克胜.过渡金属M(V,Cr,Mn)掺杂ZnS的电子结构和光学性质[J].河南师范大学学报(自然科学版),2013,41(3):50-53. |
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| 作者姓名： | 牛毅君 焦照勇 沈克胜 |
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| 作者单位： | 河南师范大学物理与电子工程学院,河南新乡,453007 |
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| 基金项目： | 国家自然科学基金，河南省教育厅自然科学研究计划项目 |
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| 摘 要： | 采用基于密度泛函理论的第一性原理赝势平面波方法,对ZnS和掺杂过渡金属V,Cr,Mn的ZnS超晶胞结构进行结构优化,计算了掺杂前后的电子结构和光学性质,对结果进行了比较分析.结果表明:掺杂系统在费米能级附近出现了不对称的现象,这部分的态密度主要由过渡金属的3d态贡献;ZnS和掺杂过渡金属V,Cr,Mn的ZnS系统的光学性质在低能区域有较大的差异,与ZnS相比,掺杂系统的吸收边发生红移.
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| 关 键 词： | 第一性原理计算 ZnS 电子结构 光学性质 |
Electronic Structure and Optical Properties of ZnS Doped with Transition Metals M(V, Cr, Mn) |
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| NIU Yijun
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JIAO Zhaoyong
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SHEN Kesheng.Electronic Structure and Optical Properties of ZnS Doped with Transition Metals M(V, Cr, Mn)[J].Journal of Henan Normal University(Natural Science),2013,41(3):50-53. |
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| Authors: | NIU Yijun JIAO Zhaoyong SHEN Kesheng |
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| Institution: | (College of Physics and Information Engineering,Henan Normal University,Xinxiang 453007,China) |
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| Abstract: | The electronic structure and optical properties of ZnS supercell system doped with transition metals-M(V,Cr,Mn) are studied by the first-principles pseudo-potential plane wave method.The obtained results indicated that the electronic density of states of spin-up and spin-down are asymmetry near the Fermi level.As for the optical properties,there are large differences in the low energy region between ZnS and doped ZnS system.The absorption edge of doped ZnS system shift to the lower energy region. |
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| Keywords: | first-principles calculations ZnS electronic structure optical properties |
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