| 硅烯电极材料的第一性原理计算 |
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| 引用本文： | 曹妙聪,徐强.硅烯电极材料的第一性原理计算[J].吉林大学学报(理学版),2020,58(3):688-691. |
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| 作者姓名： | 曹妙聪 徐强 |
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| 作者单位： | 长春工程学院 勘查与测绘工程学院, 长春 130021 |
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| 基金项目： | 吉林省教育科学"十三五"规划项目;长春工程学院自然科学基金;吉林省高教学会高教科研项目 |
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| 摘 要： | 用第一性原理计算硅烯在N和S原子共掺杂时的能带及电子态密度, 并研究硅烯量子电容与不同掺杂构型间的关系. 结果表明: 引入N/S和N/B共掺杂原子可导致Fermi能级处产生局域态; 在-0.6~0.6 V内, 用NSS,NS,NBB,NNB和NB掺杂硅烯的量子电容均增加, 其中NSS掺杂单空位硅烯在Fermi能级附近, 其量子电容为43.9 μF/cm2, 量子电容增加明显.
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| 关 键 词： | 硅烯 第一性原理 能带结构 量子电容 |
| 收稿时间： | 2019-10-08 |
First Principle Calculations of Silicene Electrode Materials |
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| CAO Miaocong,XU Qiang.First Principle Calculations of Silicene Electrode Materials[J].Journal of Jilin University: Sci Ed,2020,58(3):688-691. |
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| Authors: | CAO Miaocong XU Qiang |
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| Institution: | School of Prospecting and Surveying, Changchun Institute of Technology, Changchun 130021, China |
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| Abstract: | The first principle was used to calculate the energy band and electronic density of states of N and S atom co doping, and to study the
relationship between quantum capacitance and different doping configuration. The results show that the introduction of N/S and N/B co doping atoms can lead to localized state at Fermi level. In the range of -0.6 V to 0.6 V potential, the quantum capacitance of NSS,NS,NBB,NNB and NB doping structures is higher than that of pristine silicene. The quantum capacitance of NSS doping single vacancy silicene is 43.9 μF/cm2 at Fermi level. |
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| Keywords: | silicene first principle band structure quantum capacitance |
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