Optical properties of boron-group (V) hexagonal nanowires: DFT investigation
- 155 Downloads
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.
KeywordsHexagonal nanowire optical properties stability density functional theory
PACS Nos62.23.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.
- 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.F L Deepak, C P Vinod, K Mukhopadhyay, A Govindaraj and C N R Rao, Chem. Phys. Lett. 353(5), 345 (2002)Google Scholar
- 5.Matteo Bosi and Claudio Pelosi, Prog. Photovolt.: Res. Appl. 15(1), 51 (2007)Google Scholar
- 8.R R LaPierre et al, Phys. Status Solidi (RRL)-Rapid Res. Lett. 7(10), 815 (2013)Google Scholar
- 13.Atomistix ToolKit-Virtual Nanolab, Quantumwise A\(/\)S. [Online]. Available: http://quantumwise.com/, accessed Sep.12, 2015
- 14.John P Perdew, Kieron Burke and Matthias Ernzerhof, Phys. Rev. Lett. 77(18), 3865 (1996)Google Scholar
- 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