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In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors

After the successful synthesis of graphene/hexagonal boron nitride (h-BN) heterostructures, research works have been carried out for their plausible real-world device applications. Such 2D nanosheets gain great attention as they have shown promising gas sensing properties due to their high surface-t...

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Autores principales: Mawwa, Jannatul, Shamim, Siraj Ud Daula, Khanom, Shamima, Hossain, Md Kamal, Ahmed, Farid
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9042146/
https://www.ncbi.nlm.nih.gov/pubmed/35493562
http://dx.doi.org/10.1039/d1ra06304a
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author Mawwa, Jannatul
Shamim, Siraj Ud Daula
Khanom, Shamima
Hossain, Md Kamal
Ahmed, Farid
author_facet Mawwa, Jannatul
Shamim, Siraj Ud Daula
Khanom, Shamima
Hossain, Md Kamal
Ahmed, Farid
author_sort Mawwa, Jannatul
collection PubMed
description After the successful synthesis of graphene/hexagonal boron nitride (h-BN) heterostructures, research works have been carried out for their plausible real-world device applications. Such 2D nanosheets gain great attention as they have shown promising gas sensing properties due to their high surface-to-volume ratio and unique electronic properties between graphene and h-BN. Herein, we report a first-principles density functional theory investigation of the structural and electronic properties of pristine graphene (PG), pristine BN, and their in-plane heterostructures employing B3LYP and dispersion-corrected van der Waals functional WB97XD with the 6-311G (d, p) basis set. We found that these predicted nanosheets show good structural stability with favorable cohesive energy and the bandgap gradually increases with the increase in the B–N concentration. We have also studied their adsorption properties toward toxic gas molecules (SO(2) and CO). Among these heterostructures, G2BN2 exhibits greater adsorption energy of about −0.237 eV and −0.335 eV when exposed to SO(2) and CO gas molecules, respectively. The electronic properties such as HOMO and LUMO energies, HOMO–LUMO energy gap, Fermi level, work function, and conductivity significantly changed after the adsorption of SO(2) gas on the nanosheets except for PG, whereas these parameters remain almost the same after the adsorption of the CO gas molecule. Mulliken and natural bond orbital (NBO) charge analysis reveals that charge transfer occurs from gas molecules to the nanosheets except when SO(2) is adsorbed onto PG. Although the adsorption energies for CO gas are slightly greater than those for SO(2) gas for these nanosheets, all other investigations such as electronic properties, charge transfer analysis, molecular electrostatic potential (MEP) map, and global indices predict that these nanosheets are good sensors for SO(2) gas than CO gas molecules.
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spelling pubmed-90421462022-04-28 In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors Mawwa, Jannatul Shamim, Siraj Ud Daula Khanom, Shamima Hossain, Md Kamal Ahmed, Farid RSC Adv Chemistry After the successful synthesis of graphene/hexagonal boron nitride (h-BN) heterostructures, research works have been carried out for their plausible real-world device applications. Such 2D nanosheets gain great attention as they have shown promising gas sensing properties due to their high surface-to-volume ratio and unique electronic properties between graphene and h-BN. Herein, we report a first-principles density functional theory investigation of the structural and electronic properties of pristine graphene (PG), pristine BN, and their in-plane heterostructures employing B3LYP and dispersion-corrected van der Waals functional WB97XD with the 6-311G (d, p) basis set. We found that these predicted nanosheets show good structural stability with favorable cohesive energy and the bandgap gradually increases with the increase in the B–N concentration. We have also studied their adsorption properties toward toxic gas molecules (SO(2) and CO). Among these heterostructures, G2BN2 exhibits greater adsorption energy of about −0.237 eV and −0.335 eV when exposed to SO(2) and CO gas molecules, respectively. The electronic properties such as HOMO and LUMO energies, HOMO–LUMO energy gap, Fermi level, work function, and conductivity significantly changed after the adsorption of SO(2) gas on the nanosheets except for PG, whereas these parameters remain almost the same after the adsorption of the CO gas molecule. Mulliken and natural bond orbital (NBO) charge analysis reveals that charge transfer occurs from gas molecules to the nanosheets except when SO(2) is adsorbed onto PG. Although the adsorption energies for CO gas are slightly greater than those for SO(2) gas for these nanosheets, all other investigations such as electronic properties, charge transfer analysis, molecular electrostatic potential (MEP) map, and global indices predict that these nanosheets are good sensors for SO(2) gas than CO gas molecules. The Royal Society of Chemistry 2021-10-06 /pmc/articles/PMC9042146/ /pubmed/35493562 http://dx.doi.org/10.1039/d1ra06304a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Mawwa, Jannatul
Shamim, Siraj Ud Daula
Khanom, Shamima
Hossain, Md Kamal
Ahmed, Farid
In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors
title In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors
title_full In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors
title_fullStr In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors
title_full_unstemmed In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors
title_short In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors
title_sort in-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9042146/
https://www.ncbi.nlm.nih.gov/pubmed/35493562
http://dx.doi.org/10.1039/d1ra06304a
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AT khanomshamima inplanegrapheneboronnitrideheterostructuresandtheirpotentialapplicationastoxicgassensors
AT hossainmdkamal inplanegrapheneboronnitrideheterostructuresandtheirpotentialapplicationastoxicgassensors
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