Optical properties of boron-group (V) hexagonal nanowires: DFT investigation

Abstract

The paper presents structural, electronic and optical properties of boron-group V hexagonal nanowires (h-NW) within the framework of density functional theory. The h-NW of boron-group V compounds with an analogous diameter of 12 Å have been designed in (1 1 1) plane. Stability analysis performed through formation energies reveal that, the stability of these structures decreases with increasing atomic number of the group V element. The band nature predicts that these nanowires are good electrical conductors. Optical behaviour of the nanowires has been analysed through absorption coefficient, reflectivity, refractive index, optical conductivity and electron energy loss spectrum (EELS), that are computed from the frequency-dependent complex dielectric function. The analysis reveals high reactivity of BP and BAs h-NWs to the incident light especially in the IR and visible ranges, and the optical transparency of BN h-NW in the visible and UV ranges.

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References

  1. 1.

    Katsuhiro Tomioka, Masatoshi Yoshimura and Takashi Fukui, Nature 488(7410), 189 (2012).

    ADS  Article  Google Scholar 

  2. 2.

    Jonas Johansson, Lisa S Karlsson, C Patrik, T Svensson, Thomas Martensson, Brent A Wa-caser, Knut Deppert, Lars Samuelson and Werner Seifert, Nature Mater. 5(7), 574 (2006)

    Google Scholar 

  3. 3.

    F L Deepak, C P Vinod, K Mukhopadhyay, A Govindaraj and C N R Rao, Chem. Phys. Lett. 353(5), 345 (2002)

  4. 4.

    Peter Krogstrup, Henrik Ingerslev Jrgensen, Martin Heiss, Olivier Demichel, Jeppe V Holm, Martin Aagesen, Jesper Nygard and Anna Fontcuberta i Morral, Nature Photon. 7(4), 306 (2013)

    ADS  Google Scholar 

  5. 5.

    Matteo Bosi and Claudio Pelosi, Prog. Photovolt.: Res. Appl. 15(1), 51 (2007)

  6. 6.

    Yajie Dong, Bozhi Tian, Thomas J Kempa and Charles M Lieber, Nano Lett. 9(5), 2183 (2009)

    ADS  Article  Google Scholar 

  7. 7.

    Jesper Wallentin et al, Science 339(6123), 1057 (2013)

    ADS  Article  Google Scholar 

  8. 8.

    R R LaPierre et al, Phys. Status Solidi (RRL)-Rapid Res. Lett. 7(10), 815 (2013)

  9. 9.

    Souichi Yoshida, Isao Tamai, Taketomo Sato and Hideki Hasegawa, Jpn. J. Appl. Phys. 43(4S), 2064 (2004)

    ADS  Article  Google Scholar 

  10. 10.

    R C Wang, Chuan-Pu Liu, Jow-Lay Huang and S-J Chen, Appl. Phys. Lett. 86(25), 251104 (2005)

    ADS  Article  Google Scholar 

  11. 11.

    Peidong Yang et al, Adv. Funct. Mater. 12(5), 323 (2002)

    ADS  Article  Google Scholar 

  12. 12.

    B SanthiBhushan, Sumit Kumar Jain and Anurag Srivastava, Adv. Sci. Lett. 21(9), 2850 (2015)

    Article  Google Scholar 

  13. 13.

    Atomistix ToolKit-Virtual Nanolab, Quantumwise A\(/\)S. [Online]. Available: http://quantumwise.com/, accessed Sep.12, 2015

  14. 14.

    John P Perdew, Kieron Burke and Matthias Ernzerhof, Phys. Rev. Lett. 77(18), 3865 (1996)

  15. 15.

    Fabien Tran and Peter Blaha, Phys. Rev. Lett. 102(22), 226401 (2009)

    ADS  Article  Google Scholar 

  16. 16.

    Optical Spectrum in ATK-VNL. [Online]. Available: https://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.opticalspectrum.html, accessed Sep.12, 2015

  17. 17.

    Ritwika Das, Suman Chowdhury, Arnab Majumdar and Debnarayan Jana, RSC Adv. 5(1), 41 (2015)

    Article  Google Scholar 

Download references

Acknowledgements

The authors are thankful to the Board of Research in Nuclear Sciences (Department of Atomic Energy, Government of India) for the financial support under Project Grant Number 2013 / 37P / 20 / BRNS / 956. The authors are also thankful to ABV-IIITM Gwalior for the infrastructural facilities provided to perform the present computational work at CNT lab.

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Correspondence to B Santhibhushan.

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Santhibhushan, B., Soni, M. & Srivastava, A. Optical properties of boron-group (V) hexagonal nanowires: DFT investigation. Pramana - J Phys 89, 14 (2017). https://doi.org/10.1007/s12043-017-1406-z

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Keywords

  • Hexagonal nanowire
  • optical properties
  • stability
  • density functional theory

PACS Nos

  • 62.23.Hj
  • 31.15.E–
  • 78.67.Uh
  • 78.67.–n
  • 71.20.–b