| 锯齿型与扶手椅型碳化硅纳米管光电性质第一性原理研究 |
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| 引用本文： | 聂涛,罗祥燕,秦成龙,周卢玉,谢泉.锯齿型与扶手椅型碳化硅纳米管光电性质第一性原理研究[J].原子与分子物理学报,2021,38(3):036005. |
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| 作者姓名： | 聂涛 罗祥燕 秦成龙 周卢玉 谢泉 |
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| 作者单位： | 贵州大学,贵州大学,贵州大学,贵州大学,贵州大学 |
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| 基金项目： | 国家自然科学基金(No.61264004)和贵州省高层次创新型人才培养项目(黔科合人才（2015） 4015)资助 |
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| 摘 要： | 本文基于密度泛函理论计算分析了手性参数为(17,0)、(20,0)、(26,0) (10,10)、(12,12)、(15,15)的碳化硅纳米管的能带图，态密度及主要光学性质。结果表明：锯齿型与扶手椅型碳化硅纳米管均具有明显的半导体性质；在相近直径下，扶手椅型碳化硅纳米管带隙宽度要大于锯齿型碳化硅纳米管的带隙宽度；碳化硅纳米管的光吸收峰在100nm~200nm之间，可用于制作紫外线探测器件。
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| 关 键 词： | 碳化硅纳米管，密度泛函理论，光电性质 |
| 收稿时间： | 2020/9/24 0:00:00 |
| 修稿时间： | 2020/10/21 0:00:00 |
First-principles Study on Optical and Electronic Properties of Zigzag and Armchair Silicon Carbide Nanotube |
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| Nie Tao,Luo Xiang-Yan,Qin Cheng-Long,Zhou Lu-Yu and Xie Quan.First-principles Study on Optical and Electronic Properties of Zigzag and Armchair Silicon Carbide Nanotube[J].Journal of Atomic and Molecular Physics,2021,38(3):036005. |
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| Authors: | Nie Tao Luo Xiang-Yan Qin Cheng-Long Zhou Lu-Yu and Xie Quan |
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| Institution: | Guizhou University,Guizhou University,Guizhou University,Guizhou University,Guizhou University |
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| Abstract: | Based on the density functional theory, the energy band diagrams, densities of states and main optical properties of SiC nanotubes with chiral parameters of (17,0), (20,0), (26,0) (10,10), (12,12) and (15,15) are calculated and analyzed. The results show that the zigzag and armchair SiC nanotubes have obvious semiconductor properties. The band gap width of armchair SiC nanotubes is larger than that of zigzag SiC nanotubes at similar diameters. The optical absorption peak of SiC nanotubes is between 100nm and 200nm, which can be used to make ultraviolet (UV) detectors. |
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| Keywords: | SiC-NT Density-functional theory Photoelectric properties |
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