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Gas-Sensing Properties of the SiC Monolayer and Bilayer: A Density Functional Theory Study

[Image: see text] Using density functional theory calculations, the adsorption of gaseous molecules (NO, NO(2), NH(3), SO(2), CO, HCN, O(2), H(2), N(2), CO(2), and H(2)O) on the graphitic SiC monolayer and bilayer has been investigated to explore the possibilities in gas sensors for NO, NO(2), and N...

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Autores principales: Zhao, Zijia, Yong, Yongliang, Zhou, Qingxiao, Kuang, Yanmin, Li, Xiaohong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7271371/
https://www.ncbi.nlm.nih.gov/pubmed/32548420
http://dx.doi.org/10.1021/acsomega.0c01084
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author Zhao, Zijia
Yong, Yongliang
Zhou, Qingxiao
Kuang, Yanmin
Li, Xiaohong
author_facet Zhao, Zijia
Yong, Yongliang
Zhou, Qingxiao
Kuang, Yanmin
Li, Xiaohong
author_sort Zhao, Zijia
collection PubMed
description [Image: see text] Using density functional theory calculations, the adsorption of gaseous molecules (NO, NO(2), NH(3), SO(2), CO, HCN, O(2), H(2), N(2), CO(2), and H(2)O) on the graphitic SiC monolayer and bilayer has been investigated to explore the possibilities in gas sensors for NO, NO(2), and NH(3) detection. The strong adsorption of NO(2) and SO(2) on the SiC monolayer precludes its applications in nitride gas sensors. The nitride gases (NO, NO(2), and NH(3)) are chemisorbed on the SiC bilayer with moderate adsorption energies and apparent charge transfer, while the other molecules are all physisorbed. Further, the bilayer can effectively weaken the adsorption strength of NO(2) and SO(2) molecules, that is, NO(2) molecules are only weakly chemisorbed on the SiC bilayer with an E(ads) of −0.62 eV, while SO(2) are physisorbed on the bilayer. These results indicate that the SiC bilayer can serve as a gas sensor to detect NO, NO(2), and NH(3) gases with excellent performance (high sensitivity, high selectivity, and rapid recovery time). Moreover, compared with other molecular adsorptions, the adsorption of NH(3) molecules significantly changes the work function of the SiC monolayer and bilayer, indicating that they can be used as optical gas sensors for NH(3) detection.
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spelling pubmed-72713712020-06-15 Gas-Sensing Properties of the SiC Monolayer and Bilayer: A Density Functional Theory Study Zhao, Zijia Yong, Yongliang Zhou, Qingxiao Kuang, Yanmin Li, Xiaohong ACS Omega [Image: see text] Using density functional theory calculations, the adsorption of gaseous molecules (NO, NO(2), NH(3), SO(2), CO, HCN, O(2), H(2), N(2), CO(2), and H(2)O) on the graphitic SiC monolayer and bilayer has been investigated to explore the possibilities in gas sensors for NO, NO(2), and NH(3) detection. The strong adsorption of NO(2) and SO(2) on the SiC monolayer precludes its applications in nitride gas sensors. The nitride gases (NO, NO(2), and NH(3)) are chemisorbed on the SiC bilayer with moderate adsorption energies and apparent charge transfer, while the other molecules are all physisorbed. Further, the bilayer can effectively weaken the adsorption strength of NO(2) and SO(2) molecules, that is, NO(2) molecules are only weakly chemisorbed on the SiC bilayer with an E(ads) of −0.62 eV, while SO(2) are physisorbed on the bilayer. These results indicate that the SiC bilayer can serve as a gas sensor to detect NO, NO(2), and NH(3) gases with excellent performance (high sensitivity, high selectivity, and rapid recovery time). Moreover, compared with other molecular adsorptions, the adsorption of NH(3) molecules significantly changes the work function of the SiC monolayer and bilayer, indicating that they can be used as optical gas sensors for NH(3) detection. American Chemical Society 2020-05-20 /pmc/articles/PMC7271371/ /pubmed/32548420 http://dx.doi.org/10.1021/acsomega.0c01084 Text en Copyright © 2020 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Zhao, Zijia
Yong, Yongliang
Zhou, Qingxiao
Kuang, Yanmin
Li, Xiaohong
Gas-Sensing Properties of the SiC Monolayer and Bilayer: A Density Functional Theory Study
title Gas-Sensing Properties of the SiC Monolayer and Bilayer: A Density Functional Theory Study
title_full Gas-Sensing Properties of the SiC Monolayer and Bilayer: A Density Functional Theory Study
title_fullStr Gas-Sensing Properties of the SiC Monolayer and Bilayer: A Density Functional Theory Study
title_full_unstemmed Gas-Sensing Properties of the SiC Monolayer and Bilayer: A Density Functional Theory Study
title_short Gas-Sensing Properties of the SiC Monolayer and Bilayer: A Density Functional Theory Study
title_sort gas-sensing properties of the sic monolayer and bilayer: a density functional theory study
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7271371/
https://www.ncbi.nlm.nih.gov/pubmed/32548420
http://dx.doi.org/10.1021/acsomega.0c01084
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