The Effect of an External Electric Field on the Electronic Properties of Defective CBN Nanotubes: A Density Functional Theory Approach

Salman, Saed; Rekik, Najeh; Abuzir, Alaaedeen; Alshoaibi, Adil; Suleiman, Jamal

doi:10.3390/cryst12030321

Open AccessArticle

The Effect of an External Electric Field on the Electronic Properties of Defective CBN Nanotubes: A Density Functional Theory Approach

by

Saed Salman

^1,*

,

Najeh Rekik

²

,

Alaaedeen Abuzir

¹,

Adil Alshoaibi

¹

and

Jamal Suleiman

¹

Department of Physics, College of Science, King Faisal University, P.O. Box 400, Al-Ahsa 31982, Saudi Arabia

²

Department of Chemistry, University of Alberta, Edmonton, AB T6G 2G2, Canada

^*

Author to whom correspondence should be addressed.

Crystals 2022, 12(3), 321; https://doi.org/10.3390/cryst12030321

Submission received: 13 January 2022 / Revised: 14 February 2022 / Accepted: 22 February 2022 / Published: 25 February 2022

(This article belongs to the Special Issue Advances of Carborane Compounds)

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Abstract

We investigated the effects of applying an external electric field on the electronic properties of Stone-Wales (SW) defective carbon-boron-nitride nanotubes (CBN) using first principles calculations. The defective CBN nanotubes were modeled by introducing Stone–Wales defects in the boron-nitride segment (BN-SW), the carbon segment (C-SW), and the carbon-boron-nitride interface segment (CBN-SW). Initially, we studied the formation energies and the structural stability for all models. As a result of adding the SW defects, the calculated bandgap values of the C-SW and CBN-SW models showed significant changes compared to the pristine CBN nanotube. Meanwhile, the BN-SW model showed a slight bandgap change because of the strong covalent bonding between the boron and nitrogen atoms. Applying a transverse electric field induced a fast bandgap closing response in all models, indicating a rapid semiconductor-to-metal phase transition. The defective C-SW and CBN-SW models demonstrated unique bandgap closing patterns in response to applied transverse and longitudinal electric fields, while pristine and BN-SW models had similar bandgap responses.

Keywords: electronic properties; heterostructured CBN nanotubes; external electric field; Stone-Wales defects; density functional theory

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MDPI and ACS Style

Salman, S.; Rekik, N.; Abuzir, A.; Alshoaibi, A.; Suleiman, J. The Effect of an External Electric Field on the Electronic Properties of Defective CBN Nanotubes: A Density Functional Theory Approach. Crystals 2022, 12, 321. https://doi.org/10.3390/cryst12030321

AMA Style

Salman S, Rekik N, Abuzir A, Alshoaibi A, Suleiman J. The Effect of an External Electric Field on the Electronic Properties of Defective CBN Nanotubes: A Density Functional Theory Approach. Crystals. 2022; 12(3):321. https://doi.org/10.3390/cryst12030321

Chicago/Turabian Style

Salman, Saed, Najeh Rekik, Alaaedeen Abuzir, Adil Alshoaibi, and Jamal Suleiman. 2022. "The Effect of an External Electric Field on the Electronic Properties of Defective CBN Nanotubes: A Density Functional Theory Approach" Crystals 12, no. 3: 321. https://doi.org/10.3390/cryst12030321

APA Style

Salman, S., Rekik, N., Abuzir, A., Alshoaibi, A., & Suleiman, J. (2022). The Effect of an External Electric Field on the Electronic Properties of Defective CBN Nanotubes: A Density Functional Theory Approach. Crystals, 12(3), 321. https://doi.org/10.3390/cryst12030321

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The Effect of an External Electric Field on the Electronic Properties of Defective CBN Nanotubes: A Density Functional Theory Approach

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