| 第一性原理研究Al掺杂Mn4Si7的电子结构及光学性质 |
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| 引用本文： | 张和森,谢泉,钱国林,王熠欣,罗祥燕,王远帆,梁前,陈蓉.第一性原理研究Al掺杂Mn4Si7的电子结构及光学性质[J].原子与分子物理学报,2023,40(2):026002-144. |
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| 作者姓名： | 张和森 谢泉 钱国林 王熠欣 罗祥燕 王远帆 梁前 陈蓉 |
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| 作者单位： | 贵州大学大数据与信息工程学院新型光电子材料与技术研究所 |
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| 基金项目： | 国家自然科学基金(61264004)； |
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| 摘 要： | 基于密度泛函理论框架下，利用第一性原理计算方法，对本征Mn4Si7以及不同Al掺杂浓度下Mn4Si7的电子结构及光学性质进行系统计算分析. Mn4Si7晶胞中有16个Mn原子及28个Si原子，建立4种Mn16-xAlxSi28(x=0,2,4,8)的掺杂模型，计算结果表明：本征Mn4Si7的禁带宽度Eg =0.775 eV,属于间接带隙半导体，Al的掺入导致了Mn4Si7费米能级附近的电子结构发生改变，导带向低能方向发生偏移，价带向高能方向发生偏移，禁带宽度由0.775 eV降至零，呈现出金属性.计算还表明，在光子能量低能区域，Al的掺入使Mn4Si7的介电函数、折射率、吸收及反射系数等光学性质有所提升，改善了Mn4S...
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| 关 键 词： | 第一性原理 Mn4Si7 掺杂 几何结构 光学性质 |
| 收稿时间： | 2021/10/12 0:00:00 |
| 修稿时间： | 2021/12/17 0:00:00 |
First-principles study of electronic structures and optical properties of Al doped Mn4Si7 |
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| Zhang He-Sen,Xie Quan,Qian Guo-Lin,Wang Yi-Xin,Luo Xiang-Yan,Wang Yuan-Fan,Liang Qian and Chen Rong.First-principles study of electronic structures and optical properties of Al doped Mn4Si7[J].Journal of Atomic and Molecular Physics,2023,40(2):026002-144. |
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| Authors: | Zhang He-Sen Xie Quan Qian Guo-Lin Wang Yi-Xin Luo Xiang-Yan Wang Yuan-Fan Liang Qian and Chen Rong |
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| Institution: | Institute of New Optoelectronic Materials Technology, School of Big Data Information Engineering, Guizhou University,Institute of New Optoelectronic Materials Technology, School of Big Data Information Engineering, Guizhou University,Institute of New Optoelectronic Materials Technology, School of Big Data Information Engineering, Guizhou University,Institute of New Optoelectronic Materials Technology, School of Big Data Information Engineering, Guizhou University,Institute of New Optoelectronic Materials Technology, School of Big Data Information Engineering, Guizhou University,Institute of New Optoelectronic Materials Technology, School of Big Data Information Engineering, Guizhou University,Institute of New Optoelectronic Materials Technology, School of Big Data Information Engineering, Guizhou University and Institute of New Optoelectronic Materials Technology, School of Big Data Information Engineering, Guizhou University |
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| Abstract: | |
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| Keywords: | First principles Mn4Si7 doping geometric structure optical properties |
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