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Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO(2) Detection: A First-Principle Study

[Image: see text] Properties of gas molecules (NO, NH(3), and NO(2)) adsorbed on two-dimensional GaN with a tetragonal structure (T-GaN) are studied using first-principles methods. Adsorption energy, adsorption distance, Hirshfeld charge, electronic properties, electric conductivity, and recovery ti...

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Autores principales: Yong, Yongliang, Su, Xiangying, Cui, Hongling, Zhou, Qingxiao, Kuang, Yanmin, Li, Xiaohong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645710/
https://www.ncbi.nlm.nih.gov/pubmed/31457417
http://dx.doi.org/10.1021/acsomega.7b01586
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author Yong, Yongliang
Su, Xiangying
Cui, Hongling
Zhou, Qingxiao
Kuang, Yanmin
Li, Xiaohong
author_facet Yong, Yongliang
Su, Xiangying
Cui, Hongling
Zhou, Qingxiao
Kuang, Yanmin
Li, Xiaohong
author_sort Yong, Yongliang
collection PubMed
description [Image: see text] Properties of gas molecules (NO, NH(3), and NO(2)) adsorbed on two-dimensional GaN with a tetragonal structure (T-GaN) are studied using first-principles methods. Adsorption energy, adsorption distance, Hirshfeld charge, electronic properties, electric conductivity, and recovery time are calculated. It is found that these three molecules are all chemisorbed on the T-GaN with reasonable adsorption energies and apparent charge transfer. The electronic properties of the T-GaN present dramatic changes after the adsorption of NO(2) and NO molecules, especially its electric conductivity, but NH(3) molecule hardly changes the electronic properties of the T-GaN. Furthermore, the recovery time of the T-GaN sensor at T = 300 K is estimated to be quite short for NO(2) and NO but very long for NH(3). Moreover, the magnetic properties of the T-GaN are changed obviously due to the adsorption of NO (or NO(2)) molecule. Therefore, we suggest that the T-GaN can be a prominent candidate for application as NO(2) and NO molecule sensors.
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spelling pubmed-66457102019-08-27 Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO(2) Detection: A First-Principle Study Yong, Yongliang Su, Xiangying Cui, Hongling Zhou, Qingxiao Kuang, Yanmin Li, Xiaohong ACS Omega [Image: see text] Properties of gas molecules (NO, NH(3), and NO(2)) adsorbed on two-dimensional GaN with a tetragonal structure (T-GaN) are studied using first-principles methods. Adsorption energy, adsorption distance, Hirshfeld charge, electronic properties, electric conductivity, and recovery time are calculated. It is found that these three molecules are all chemisorbed on the T-GaN with reasonable adsorption energies and apparent charge transfer. The electronic properties of the T-GaN present dramatic changes after the adsorption of NO(2) and NO molecules, especially its electric conductivity, but NH(3) molecule hardly changes the electronic properties of the T-GaN. Furthermore, the recovery time of the T-GaN sensor at T = 300 K is estimated to be quite short for NO(2) and NO but very long for NH(3). Moreover, the magnetic properties of the T-GaN are changed obviously due to the adsorption of NO (or NO(2)) molecule. Therefore, we suggest that the T-GaN can be a prominent candidate for application as NO(2) and NO molecule sensors. American Chemical Society 2017-12-13 /pmc/articles/PMC6645710/ /pubmed/31457417 http://dx.doi.org/10.1021/acsomega.7b01586 Text en Copyright © 2017 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 Yong, Yongliang
Su, Xiangying
Cui, Hongling
Zhou, Qingxiao
Kuang, Yanmin
Li, Xiaohong
Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO(2) Detection: A First-Principle Study
title Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO(2) Detection: A First-Principle Study
title_full Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO(2) Detection: A First-Principle Study
title_fullStr Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO(2) Detection: A First-Principle Study
title_full_unstemmed Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO(2) Detection: A First-Principle Study
title_short Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO(2) Detection: A First-Principle Study
title_sort two-dimensional tetragonal gan as potential molecule sensors for no and no(2) detection: a first-principle study
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645710/
https://www.ncbi.nlm.nih.gov/pubmed/31457417
http://dx.doi.org/10.1021/acsomega.7b01586
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