, 89:14 | Cite as

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

  • B SanthibhushanEmail author
  • Mahesh Soni
  • Anurag Srivastava


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.


Hexagonal nanowire optical properties stability density functional theory 


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



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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Copyright information

© Indian Academy of Sciences 2017

Authors and Affiliations

  • B Santhibhushan
    • 1
    Email author
  • Mahesh Soni
    • 1
  • Anurag Srivastava
    • 1
  1. 1.Advanced Materials Research Group, CNT LaboratoryABV-Indian Institute of Information Technology and ManagementGwalior India

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