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Adsorption of gas molecules on monolayer MoS(2) and effect of applied electric field

Using first-principles calculations, we investigate the adsorption of various gas molecules (H(2), O(2), H(2)O, NH(3), NO, NO(2), and CO) on monolayer MoS(2). The most stable adsorption configuration, adsorption energy, and charge transfer are obtained. It is shown that all the molecules are weakly...

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Detalles Bibliográficos
Autores principales: Yue, Qu, Shao, Zhengzheng, Chang, Shengli, Li, Jingbo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4015638/
https://www.ncbi.nlm.nih.gov/pubmed/24134512
http://dx.doi.org/10.1186/1556-276X-8-425
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author Yue, Qu
Shao, Zhengzheng
Chang, Shengli
Li, Jingbo
author_facet Yue, Qu
Shao, Zhengzheng
Chang, Shengli
Li, Jingbo
author_sort Yue, Qu
collection PubMed
description Using first-principles calculations, we investigate the adsorption of various gas molecules (H(2), O(2), H(2)O, NH(3), NO, NO(2), and CO) on monolayer MoS(2). The most stable adsorption configuration, adsorption energy, and charge transfer are obtained. It is shown that all the molecules are weakly adsorbed on the monolayer MoS(2) surface and act as charge acceptors for the monolayer, except NH(3) which is found to be a charge donor. Furthermore, we show that charge transfer between the adsorbed molecule and MoS(2) can be significantly modulated by a perpendicular electric field. Our theoretical results are consistent with the recent experiments and suggest MoS(2) as a potential material for gas sensing application.
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spelling pubmed-40156382014-05-23 Adsorption of gas molecules on monolayer MoS(2) and effect of applied electric field Yue, Qu Shao, Zhengzheng Chang, Shengli Li, Jingbo Nanoscale Res Lett Nano Express Using first-principles calculations, we investigate the adsorption of various gas molecules (H(2), O(2), H(2)O, NH(3), NO, NO(2), and CO) on monolayer MoS(2). The most stable adsorption configuration, adsorption energy, and charge transfer are obtained. It is shown that all the molecules are weakly adsorbed on the monolayer MoS(2) surface and act as charge acceptors for the monolayer, except NH(3) which is found to be a charge donor. Furthermore, we show that charge transfer between the adsorbed molecule and MoS(2) can be significantly modulated by a perpendicular electric field. Our theoretical results are consistent with the recent experiments and suggest MoS(2) as a potential material for gas sensing application. Springer 2013-10-17 /pmc/articles/PMC4015638/ /pubmed/24134512 http://dx.doi.org/10.1186/1556-276X-8-425 Text en Copyright © 2013 Yue et al.; licensee Springer. http://creativecommons.org/licenses/by/2.0 This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Nano Express
Yue, Qu
Shao, Zhengzheng
Chang, Shengli
Li, Jingbo
Adsorption of gas molecules on monolayer MoS(2) and effect of applied electric field
title Adsorption of gas molecules on monolayer MoS(2) and effect of applied electric field
title_full Adsorption of gas molecules on monolayer MoS(2) and effect of applied electric field
title_fullStr Adsorption of gas molecules on monolayer MoS(2) and effect of applied electric field
title_full_unstemmed Adsorption of gas molecules on monolayer MoS(2) and effect of applied electric field
title_short Adsorption of gas molecules on monolayer MoS(2) and effect of applied electric field
title_sort adsorption of gas molecules on monolayer mos(2) and effect of applied electric field
topic Nano Express
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4015638/
https://www.ncbi.nlm.nih.gov/pubmed/24134512
http://dx.doi.org/10.1186/1556-276X-8-425
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