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Molecular interaction with defected h-BN
Journal article   Peer reviewed

Molecular interaction with defected h-BN

N. Mondinos, M. Altarawneh, A. Amri, W.Y.H. Liew, G.E.J. Poinern and Z-T Jiang
Computational and Theoretical Chemistry, Vol.1217, Art. 113911
2022
DOI: https://doi.org/10.1016/j.comptc.2022.113911
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Abstract

Density functional theory simulations studied molecular (Phenol, pyridine, oxygen, and carbon monoxide) interactions with defected h-BN (boron nitride) monolayer structures. The simulation comprised of a supercell modelling the monolayers which contained mono-vacancies (boron or nitrogen) and Stone-Wales defect. Predictions from this analysis indicate that h-BN with vacancies are more reactive to CO and phenol when compared with the Stone-Wales defected configurations. Reacted products entail semiconductor characteristics with a band gap residing in the range 2.6 to 3.96 eV. Outcomes herein reveal a relatively strong interaction of phenol and pyridine, in comparison with smaller diatomic O2 and CO, with defect BN surfaces. A wide array of properties was computed to elucidate an insight into the observed interactive behaviour, including Bader charge’s; local atomic spin polarisation magnetic moments in the vacancy region, and energy band gap of the reaction outcome. These results should be useful in applications that target deployment of BN-based materials in optoelectronic devices, physical–chemical sensors.

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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, Physical
ESI research areas
Chemistry
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