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| Electronic Structures and Optoelectronic Properties of Silicon Nanotubes Doped by B, Al and Ga |
| Author Name | Affiliation | E-mail | | QIN Cheng-Long | Institute of Advanced Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China | | | LUO Xiang-Yan | Institute of Advanced Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China | | | XIE Quan | Institute of Advanced Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China | qxie@gzu.edu.cn |
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| 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 |
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| QIN Cheng-Long,LUO Xiang-Yan,XIE Quan.Electronic Structures and Optoelectronic Properties of Silicon Nanotubes Doped by B, Al and Ga[J].Chinese Journal of Inorganic Chemistry,2020,36(11):2071-2079. |
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