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A.S. Rad, K. Ayub, O3 and SO2 sensing concept on extended surface of B12N12 nanocages modified by Nickel decoration: A comprehensive DFT study, Solid State Sciences, 69 (2017) 22-30.

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Article

Interaction of Au and Boron Nitride Nanotube: A DFT Study

1Physics Department, Electromechancs Faculty, Kabul, Afghanistan

2Polytechnics University, Karte-Mamorin, Kabul, Afghanistan


International Journal of Physics. 2020, Vol. 8 No. 2, 42-47
DOI: 10.12691/ijp-8-2-2
Copyright © 2020 Science and Education Publishing

Cite this paper:
Ahad Khan Pyawarai. Interaction of Au and Boron Nitride Nanotube: A DFT Study. International Journal of Physics. 2020; 8(2):42-47. doi: 10.12691/ijp-8-2-2.

Correspondence to: Ahad  Khan Pyawarai, Physics Department, Electromechancs Faculty, Kabul, Afghanistan. Email: Corresponding author: pyawarai@kpu.edu.af

Abstract

In this work, structural and electronic properties of zigzag single-walled boron nitride nanotube (BNNT) are considered through density functional theory. In order to reduce the large band gap of BNNT, the effects of 2-5 Au atoms are reported as impurities in two different patterns. We selected two dispersions for Au atoms: one for the random dispersion and the other for the chain dispersion. Our results show that the chain modes have lower formation energy and their band gap is smaller, as well. We could tune the large band gap of BNNT from 5.96 eV to 0.41 eV in chain mode. In the random mode, the band gap could reach a minimum level of 1.01 eV.

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