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New bipolar and half-semiconductor materials formed by (6, 0) boron nitride nanotube decorated with different concentrations of rhodium atom

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Abstract

This article uses spin-polarized density functional theory to investigate the structural, electronic, and magnetic properties of (6,0) boron nitride nanotube decorated with three different concentrations (4, 2, and 1%) of rhodium (Rh) atom. The results of our first-principle calculations include the stable geometrical configuration, the corresponding geometrical parameters, and the adsorption and diffusion energy related to each configuration. We calculate the spin-distinct electronic band structure, as well as the densities of states from which we conclude that the structure containing 4% of Rh atom is a bipolar magnetic semiconductor with a spin-up (down) gap equal to 1.42 (1.36) eV and a spin-flip gap of 1.25 eV, while the structures containing 2% and 1% of Rh act as a half-semiconductor material with a spin-up (down) gap equal to 1.88 (1.57) eV. Our calculations show that the work function for the pristine nanotube is equal to 5.69 eV while after rhodium atom adsorption decreases to 3.72, 4.18, and 4.22 eV for 4, 2, and 1% concentrations, respectively. The results of this paper show that boron nitride nanotube decorated with different concentrations of rhodium can be a candidate material with adjustable magnetic properties for application in spintronic devices.

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Data Availability Statement

This manuscript has associated data in a data repository. [Authors’ comment: We presented an ab-initio study therefore we did not use any data. Although the data generated during the study are available upon reasonable request.]

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Authors and Affiliations

  1. Department of Electrical Engineering, Shiraz Branch, Islamic Azad University, Shiraz, Iran

    Reza Kadkhodaee & Zahra Karami Horastani

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  1. Reza Kadkhodaee
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  2. Zahra Karami Horastani
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Contributions

RK performed most of the calculations and also wrote the initial draft of this paper. ZKH guided in setting up the calculations and helped to analyze the results. She also provided the main idea of this paper, supervised the project, and edited the manuscript.

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Correspondence to Zahra Karami Horastani.

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The authors did not receive support from any organization for the submitted work. Also, the authors have no competing interests to declare that are relevant to the content of this article.

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Kadkhodaee, R., Horastani, Z.K. New bipolar and half-semiconductor materials formed by (6, 0) boron nitride nanotube decorated with different concentrations of rhodium atom. Eur. Phys. J. Plus 138, 1066 (2023). https://doi.org/10.1140/epjp/s13360-023-04683-x

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