Ab initio study of absorption resonance correlations between nanotubes and nanoribbons of graphene and hexagonal boron nitride

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Semiconductors

Volume

53

Issue

14

First Page

1929

Last Page

1934

Publication Date

12-1-2019

Abstract

Density functional theory calculations are performed for the electronic band structures and optical absorption spectra of the zigzag nanoribbons and armchair nanotubes of graphene and hexagonal boron nitride as well as hybrid tubular structures obtained by embedding two dimer lines of B and N atoms into an armchair nanotube. Linear correlation coefficient analysis is carried out to quantitatively investigate relations between energies of absorption resonances in these tube-ribbon pairs. Despite the large disparity in the energy band gaps of some of these structures, our results show a high degree of correlation (r > 0.85 with >95% confidence level) between them.

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Digitial Object Identifier (DOI)

10.1134/S1063782619140161

Keywords

Nanoribbons; Nanotubes; Optical absorption; Density functional theory; Pearson correlation coefficient

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