Citation: 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. doi: 10.11862/CJIC.2020.229 shu

Electronic Structures and Optoelectronic Properties of Silicon Nanotubes Doped by B, Al and Ga

Institute of Advanced Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China

Corresponding author: XIE Quan, qxie@gzu.edu.cn
Received Date: 16 April 2020
Revised Date: 16 August 2020

Figures(9)

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.
- doping,
- stability,
- electronic structure,
- optical properties
1. [1]
  Iijima S. Nature, 1991, 354(6348):56-58 doi: 10.1038/354056a0
2. [2]
  Iijima S, Ichihashi T. Nature, 1993, 363(6430):603-605 doi: 10.1038/363603a0
3. [3]
  Bethune D S, Kiang C H, De Vries M S, et al. Nature, 1993, 363(6430):605-607 doi: 10.1038/363605a0
4. [4]
  Zhang R Q, Lee S T, Law C K, et al. Chem. Phys. Lett., 2002, 364(3/4):251-258
5. [5]
  Durgun E, Tongay S, Ciraci S. Phys. Rev. B, 2005, 72(7):075420 doi: 10.1103/PhysRevB.72.075420
6. [6]
  He T, Zhao M, Li W, et al. Nanotechnology, 2008, 19(20):205707 doi: 10.1088/0957-4484/19/20/205707
7. [7]
  Seifert G, Köhler T, Urbassek H M, et al. Phys. Rev. B, 2001, 63(19):193409 doi: 10.1103/PhysRevB.63.193409
8. [8]
  Singh A K, Kumar V, Briere T M, et al. Nano Lett., 2002, 2(11):1243-1248 doi: 10.1021/nl025789l
9. [9]
  Zhao M, Zhang R Q, Xia Y. J. Appl. Phys., 2007, 102(2):024313 doi: 10.1063/1.2752115
10. [10]
  Zhao M, Zhang R Q, Xia Y, et al. J. Phys. Chem. C, 2007, 111(3):1234-1238 doi: 10.1021/jp066177i
11. [11]
  Dumitrică T, Hua M, Yakobson B I. Phys. Rev. B, 2004, 70(24):241303 doi: 10.1103/PhysRevB.70.241303
12. [12]
  Singh A K, Briere T M, Kumar V, et al. Phys. Rev. Lett., 2003, 91(14):146802 doi: 10.1103/PhysRevLett.91.146802
13. [13]
  YU Zhi-Qiang, ZHANG Chang-Hua, LANG Jian-Xun. Acta Physica Sinica, 2014, 63(6):067102
14. [14]
  Paier J, Marsman M, Hummer K, et al. J. Chem. Phys., 2006, 124(15):154709 doi: 10.1063/1.2187006
15. [15]
  ZHANG Chang-Hua, YU Zhi-Qiang, LANG Jian-Xun, et al. Materials Reports, 2016, 30(22):147-151
16. [16]
  YU Zhi-Qiang, ZHANG Chang-Hua, LI Shi-Dong, et al. Journal of Inorganic Materials, 2015, 30(3):233-239
17. [17]
  Wang T, Lu J, Zhu H, et al. Superlattices Microstruct., 2017, 109:457-462 doi: 10.1016/j.spmi.2017.05.034
18. [18]
  Liu D H, Yao C P, Yang M, et al. Superlattices Microstruct., 2018, 123:20-29 doi: 10.1016/j.spmi.2017.12.023
19. [19]
  Bai J, Zeng X C, Tanaka H, et al. Proc. Natl. Acad. Sci. U.S.A., 2004, 101(9):2664-2668 doi: 10.1073/pnas.0308467101
20. [20]
  Barnard A S, Russo S P. J. Phys. Chem. B, 2003, 107(31):7577-7581 doi: 10.1021/jp0347421
21. [21]
  Zhang M, Kan Y H, Zang Q J, et al. Chem. Phys. Lett., 2003, 379(1/2):81-86
22. [22]
  HUANG Kun, HAN Ru-Qi. Solid State Physics. Beijing:People Education Press, 1979.
23. [23]
  Penn D R. Phys. Rev., 1962, 128(5):2093 doi: 10.1103/PhysRev.128.2093
24. [24]
  Zhang R Q, Lee H L, Li W K, et al. J. Phys. Chem. B, 2005, 109(18):8605-8612 doi: 10.1021/jp045682h
25. [25]
  Castrucci P, Scarselli M, De Crescenzi M, et al. Thin Solid Films, 2006, 508(1/2):226-230
26. [26]
  De Crescenzi M, Castrucci P, Scarselli M, et al. Appl. Phys. Lett., 2005, 86(23):231901 doi: 10.1063/1.1943497
27. [27]
  Ibragimova R, Ganchenkova M, Karazhanov S, et al. Philos. Mag., 2018, 98(8):710-726 doi: 10.1080/14786435.2017.1412589
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