Electronic properties of single vacancy defect in boron nitride nanoribbons with edge perturbation.

Autor: Riyadi MA; Department of Electrical Engineering, Diponegoro University, Semarang, Indonesia., Wong Y; Faculty of Electrical Engineering, Universiti Teknologi Malaysia, Skudai, Johor, Malaysia., Khoo SX; Faculty of Electrical Engineering, Universiti Teknologi Malaysia, Skudai, Johor, Malaysia., Hamzah A; Faculty of Electrical Engineering, Universiti Teknologi Malaysia, Skudai, Johor, Malaysia., Alias NE; Faculty of Electrical Engineering, Universiti Teknologi Malaysia, Skudai, Johor, Malaysia., Lim CS; Faculty of Electrical Engineering, Universiti Teknologi Malaysia, Skudai, Johor, Malaysia., Cheong CM; School of Engineering, INTI International College Penang, Penang, Malaysia., Tan MLP; Faculty of Electrical Engineering, Universiti Teknologi Malaysia, Skudai, Johor, Malaysia.
Jazyk: angličtina
Zdroj: PloS one [PLoS One] 2024 Aug 09; Vol. 19 (8), pp. e0305555. Date of Electronic Publication: 2024 Aug 09 (Print Publication: 2024).
DOI: 10.1371/journal.pone.0305555
Abstrakt: Two-dimensional material hexagonal boron nitride (h-BN), and its one-dimensional thin strips, boron nitride nanoribbons (BNNRs) are electrically insulating with high thermal stability, making them excellent thermal conductors suitable for high-temperature application. BNNRs are wide bandgap semiconductors with bandgaps ranging from 4 to 6 eV. This study investigates the electronic properties of BNNRs with single vacancy defects in armchair and zigzag configurations. The nearest-neighbour tight-binding model and numerical method were used to simulate the electronic properties of BNNRs with a single vacancy, including band structure and local density of states. The alpha and beta matrices were adjusted to account for missing boron or nitrogen atoms. Furthermore, a small perturbations were introduced to model the effects of impurities and edge imperfections. The simulation result from this work was compared with pristine BNNRs to examine the impact of a single vacancy on their electronic properties. The findings reveal that both armchair and zigzag BNNRs with single vacancy defects exhibit distorted band structures and local density of states due to the delocalization of pz orbitals. The valence bands show a higher concentration of nitrogen, while the conduction bands are richer in boron. These findings provide insights into how vacancy defects and edge perturbations can influence the electronic properties of BNNRs, which can guide the design and optimization of BNNR-based electronic devices in future research.
Competing Interests: The authors have declared that no competing interests exis.
(Copyright: © 2024 Riyadi et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.)
Databáze: MEDLINE
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