Monatomic reactions with single vacancy monolayer h-BN: DFT studies

Nicholas Mondinos; Mohammednoor Altarawneh; Amun Amri; Willey Yun Hsien Liew; Gerrard Eddy Jai Poinern; Zhong-Tao Jiang

doi:10.1039/d3ra05108k

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Monatomic reactions with single vacancy monolayer h-BN: DFT studies

Journal article

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Monatomic reactions with single vacancy monolayer h-BN: DFT studies

Nicholas Mondinos, Mohammednoor Altarawneh, Amun Amri, Willey Yun Hsien Liew, Gerrard Eddy Jai Poinern and Zhong-Tao Jiang

RSC advances, Vol.13(43), pp.30346-30357

2023

DOI: https://doi.org/10.1039/d3ra05108k

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Abstract

Chemistry

Hexagonal boron nitride (h-BN) has been widely utilized in various strategic applications. Fine-tuning properties of BN towards the desired application often involves ad-atom adsorption of modifying its geometries through creating surface defects. This work utilizes accurate DFT computations to investigate adsorption of selected 1st and 2nd row elements (H, Li, C, O, Al, Si, P, S) of the periodic table on various structural geometries of BN. The underlying aim is to assess the change in key electronic properties upon the adsorption process. In addition to the pristine BN, B and N vacancies were comprehensively considered and a large array of properties (i.e., atomic charges, adsorption energies, density of states) were computed and contrasted among the eight elements. For instance, we found that the band gap to vary between 0.33 eV (in case of Li) and 4.14 eV (in case of P). Likewise, we have illustrated that magnetic contribution to differ substantially depending on the adatom adsorbents. Results from this work has also lays a theoretical foundation for the use of decorated and defected BN as a chemical sensor for CO gases.

Details

Title: Monatomic reactions with single vacancy monolayer h-BN: DFT studies
Authors/Creators: Nicholas Mondinos - Surface Analysis and Materials Engineering Research Group, School of Mathematics, Statistics, Chemistry and Physics, College of Science, Technology, Engineering and Mathematics, Murdoch University
Mohammednoor Altarawneh - United Arab Emirates University
Amun Amri - Riau University
Willey Yun Hsien Liew - Universiti of Malaysia Sabah
Gerrard Eddy Jai Poinern - Murdoch Applied Innovation Nanotechnology Research Group, School of Mathematics, Statistics, Chemistry and Physics, College of Science, Technology, Engineering and Mathematics, Murdoch University
Zhong-Tao Jiang - Murdoch University, Centre for Water, Energy and Waste
Publication Details: RSC advances, Vol.13(43), pp.30346-30357
Publisher: The Royal Society of Chemistry
Identifiers: 991005609658407891
Murdoch Affiliation: School of Mathematics, Statistics, Chemistry and Physics; Centre for Water, Energy and Waste; Surface Analysis and Materials Engineering Research Group
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration; International collaboration
Citation topics: 2 Chemistry; 2.76 2D Materials; 2.76.1524 Boron Nitride Nanomaterials
Web Of Science research areas: Chemistry, Multidisciplinary
ESI research areas: Chemistry