| 硼、铝和镓掺杂对硅纳米管电子结构和光电性质的影响 |
| Electronic Structures and Optoelectronic Properties of Silicon Nanotubes Doped by B, Al and Ga |
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| 摘要: 基于密度泛函理论的第一性原理计算，研究了本征硅纳米管（SiNTs）的几何结构，以及Ⅲ族元素B、Al、Ga掺杂对单壁锯齿型（14，0）SiNTs稳定性、电子结构和光学性质的影响。结果表明，褶皱型SiNTs为SiNTs稳定存在的结构，B、Al、Ga掺杂能够提高SiNTs的稳定性。本征（14，0）SiNTs属于窄带隙金属材料，通过B、Al、Ga的分别掺杂，SiNTs的带隙变宽，实现了SiNTs从金属性向半导体性质的转变。随着Ⅲ族元素原子序数的增大，其掺杂体系的稳定性不断降低，相应的带隙也不断减少。B、Al、Ga掺杂的单壁锯齿型（14，0）SiNTs具有近乎一致的光学性质，对于紫外光有着很强的吸收特性，并且对于红外和可见光吸收也有着不错的提升。 |
| 关键词: 掺杂 稳定性 电子结构 光学性质 |
| 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。 |
| Abstract: We used density functional theory (DFT) to study the stable geometry structures and electronic structures of X-doped (X=B, Al and Ga) single-walled (14,0) silicon nanotubes (SiNTs). The results show that the stable structure of SiNTs is a pucked tubular structure; the stability of SiNTs can be improved by doping with B, Al and Ga. Intrinsic (14,0) SiNTs is a narrow band-gap metal materials. The band gaps of SiNTs become wider, and realizes the transition from metal to semiconductor by doping with B, Al and Ga. With the atomic number of group Ⅲ elements increases, the stability of its doping system continues to decrease, and the corresponding band gap also decreases. B, Al and Ga doped single-wall zigzag (14,0) SiNTs have nearly uniform optical properties, which have strong optical absorption for ultraviolet light and a good improvement on infrared and visible light absorption. |
| Keywords: doping stability electronic structure optical properties |
| 投稿时间：2020-04-16 修订日期：2020-08-16 |
| 摘要点击次数: 1239 |
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| 秦成龙,罗祥燕,谢泉.硼、铝和镓掺杂对硅纳米管电子结构和光电性质的影响[J].无机化学学报,2020,36(11):2071-2079. |
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