Ag-Doped MoSe(2)/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study

In this work, the adsorption and sensing behavior of Ag-doped MoSe(2)/ZnO heterojunctions for H(2), CH(4), CO(2), NO, CO, and C(2)H(4) have been studied based on density functional theory (DFT). In gas adsorption analysis, the adsorption energy, adsorption distance, transfer charge, total electron d...

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Autores principales: He, Tao, Liu, Hongcheng, Zhang, Jing, Yang, Yuepeng, Jiang, Yuxiao, Zhang, Ying, Feng, Jiaqi, Hu, Kelin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10536715/
https://www.ncbi.nlm.nih.gov/pubmed/37764539
http://dx.doi.org/10.3390/nano13182510
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author He, Tao
Liu, Hongcheng
Zhang, Jing
Yang, Yuepeng
Jiang, Yuxiao
Zhang, Ying
Feng, Jiaqi
Hu, Kelin
author_facet He, Tao
Liu, Hongcheng
Zhang, Jing
Yang, Yuepeng
Jiang, Yuxiao
Zhang, Ying
Feng, Jiaqi
Hu, Kelin
author_sort He, Tao
collection PubMed
description In this work, the adsorption and sensing behavior of Ag-doped MoSe(2)/ZnO heterojunctions for H(2), CH(4), CO(2), NO, CO, and C(2)H(4) have been studied based on density functional theory (DFT). In gas adsorption analysis, the adsorption energy, adsorption distance, transfer charge, total electron density, density of states (DOS), energy band structure, frontier molecular orbital, and work function (WF) of each gas has been calculated. Furthermore, the reusability and stability of the Ag-doped MoSe(2)/ZnO heterojunctions have also been studied. The results showed that Ag-doped MoSe(2)/ZnO heterojunctions have great potential to be a candidate of highly selective and responsive gas sensors for NO detection with excellent reusability and stability.
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spelling pubmed-105367152023-09-29 Ag-Doped MoSe(2)/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study He, Tao Liu, Hongcheng Zhang, Jing Yang, Yuepeng Jiang, Yuxiao Zhang, Ying Feng, Jiaqi Hu, Kelin Nanomaterials (Basel) Article In this work, the adsorption and sensing behavior of Ag-doped MoSe(2)/ZnO heterojunctions for H(2), CH(4), CO(2), NO, CO, and C(2)H(4) have been studied based on density functional theory (DFT). In gas adsorption analysis, the adsorption energy, adsorption distance, transfer charge, total electron density, density of states (DOS), energy band structure, frontier molecular orbital, and work function (WF) of each gas has been calculated. Furthermore, the reusability and stability of the Ag-doped MoSe(2)/ZnO heterojunctions have also been studied. The results showed that Ag-doped MoSe(2)/ZnO heterojunctions have great potential to be a candidate of highly selective and responsive gas sensors for NO detection with excellent reusability and stability. MDPI 2023-09-07 /pmc/articles/PMC10536715/ /pubmed/37764539 http://dx.doi.org/10.3390/nano13182510 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
He, Tao
Liu, Hongcheng
Zhang, Jing
Yang, Yuepeng
Jiang, Yuxiao
Zhang, Ying
Feng, Jiaqi
Hu, Kelin
Ag-Doped MoSe(2)/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study
title Ag-Doped MoSe(2)/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study
title_full Ag-Doped MoSe(2)/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study
title_fullStr Ag-Doped MoSe(2)/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study
title_full_unstemmed Ag-Doped MoSe(2)/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study
title_short Ag-Doped MoSe(2)/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study
title_sort ag-doped mose(2)/zno heterojunctions: a highly responsive gas-sensitive material for selective detection of no based on dft study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10536715/
https://www.ncbi.nlm.nih.gov/pubmed/37764539
http://dx.doi.org/10.3390/nano13182510
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