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Ab initio study of structural properties and inter-wall distances of double-walled BN nanotubes

Modern Physics Letters B, ISSN: 0217-9849, Vol: 37, Issue: 12
2023
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Researchers' Work from Shahrood University of Technology Focuses on Nanotubes (Ab Initio Study of Structural Properties and Inter-wall Distances of Double-walled Bn Nanotubes)

2023 MAY 05 (NewsRx) -- By a News Reporter-Staff News Editor at Middle East Daily -- Research findings on Nanotechnology - Nanotubes are discussed in

Article Description

The structural, stability, and electronic properties and optimized inter-wall distances of double-walled boron nitride nanotubes (DWBNNTs) are investigated based on density functional theory (DFT) with the SIESTA code. The computations are done on the zigzag (m,0)@( n,0) DWBNNTs with chirality of (m = 6, 7 and n = 10-18) and the armchair (m,m)@(n,n) with chirality of (m = 5, 6 and n = 7-15). The calculated binding and formation energies revealed that the armchair and the zigzag DWBNNTs with chirality differences of (n-m = 6 and 9) (m,m)@(m + 6,m + 6), (m, 0)@(m + 9, 0) and inter-layer spacing of about 4.22Å and 3.62Å are the best favorable nanotubes, respectively. Analyzing the electronic structures revealed that all considered armchair and zigzag BNNTs are semiconductors. Furthermore, it is concluded that with increasing diameters of the tubes and the spaces between walls, the value of the band gap rises, and the change process is almost constant at larger distances between the walls. Also, compared to single-walled nanotubes, DWBNNTs have a narrower bandgap. Future empirical investigations can definitely benefit from the implications of this research.

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