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Density-functional-theory simulations of the water and ice adhesion on silicene quantum dots

The absorption of water and ice on silicon is important to understand for many applications and safety concerns for electronic devices as most of them are fabricated using silicon. Meanwhile, recently silicene nanostructures have attracted much attention due to their potential applications in electr...

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Autores principales: Duan, Tianpei, Wu, Wei, Choy, Kwang-Leong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9122909/
https://www.ncbi.nlm.nih.gov/pubmed/35595838
http://dx.doi.org/10.1038/s41598-022-11943-w
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author Duan, Tianpei
Wu, Wei
Choy, Kwang-Leong
author_facet Duan, Tianpei
Wu, Wei
Choy, Kwang-Leong
author_sort Duan, Tianpei
collection PubMed
description The absorption of water and ice on silicon is important to understand for many applications and safety concerns for electronic devices as most of them are fabricated using silicon. Meanwhile, recently silicene nanostructures have attracted much attention due to their potential applications in electronic devices such as gas or humidity sensors. However, for the moment, the theoretical study of the interaction between water molecules and silicene nanostructures is still rare although there is already theoretical work on the effect of water molecules on the silicene periodic structure. The specific conditions such as the finite size effect, the edge saturation of the silicene nanostructure, and the distance between the water/ice and the silicene at the initial onset of the contact have not been carefully considered before. Here we have modelled the absorption of a water molecule and a square ice on the silicene nanodot by using hybrid-exchange density-functional theory, complemented by the Van der Waals forces correction. Three different sizes of silicene nanodots have been chosen for simulations, namely [Formula: see text] , [Formula: see text] , and [Formula: see text] , with and without the hydrogen saturation on the edge. Our calculations suggest that the silicene nanodots chosen here are both hydrophilic and ice-philic. The water molecule and the square ice have tilted angles towards the silicene nanodot plane at ~ 70º and ~ 45º, respectively, which could be owing to the zig–zag structure on silicene. The absorption energies are size dependent for unsaturated silicene nanodots, whereas almost size independent for the hydrogen saturated cases. Our work on the single water molecule absorption energy on silicene nanodots is qualitatively in agreement with the previous theoretical and experimental work. However, the ice structure on silicene is yet to be validated by the relevant experiments. Our calculation results not only further complement the current paucity of water-to-silicene-nanostructure contact mechanisms, but also lead to the first study of square-ice contact mechanisms for silicene. Our findings presented here could be useful for the future design of semiconducting devices based on silicene nanostructures, especially in the humid and low-temperature environments.
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spelling pubmed-91229092022-05-22 Density-functional-theory simulations of the water and ice adhesion on silicene quantum dots Duan, Tianpei Wu, Wei Choy, Kwang-Leong Sci Rep Article The absorption of water and ice on silicon is important to understand for many applications and safety concerns for electronic devices as most of them are fabricated using silicon. Meanwhile, recently silicene nanostructures have attracted much attention due to their potential applications in electronic devices such as gas or humidity sensors. However, for the moment, the theoretical study of the interaction between water molecules and silicene nanostructures is still rare although there is already theoretical work on the effect of water molecules on the silicene periodic structure. The specific conditions such as the finite size effect, the edge saturation of the silicene nanostructure, and the distance between the water/ice and the silicene at the initial onset of the contact have not been carefully considered before. Here we have modelled the absorption of a water molecule and a square ice on the silicene nanodot by using hybrid-exchange density-functional theory, complemented by the Van der Waals forces correction. Three different sizes of silicene nanodots have been chosen for simulations, namely [Formula: see text] , [Formula: see text] , and [Formula: see text] , with and without the hydrogen saturation on the edge. Our calculations suggest that the silicene nanodots chosen here are both hydrophilic and ice-philic. The water molecule and the square ice have tilted angles towards the silicene nanodot plane at ~ 70º and ~ 45º, respectively, which could be owing to the zig–zag structure on silicene. The absorption energies are size dependent for unsaturated silicene nanodots, whereas almost size independent for the hydrogen saturated cases. Our work on the single water molecule absorption energy on silicene nanodots is qualitatively in agreement with the previous theoretical and experimental work. However, the ice structure on silicene is yet to be validated by the relevant experiments. Our calculation results not only further complement the current paucity of water-to-silicene-nanostructure contact mechanisms, but also lead to the first study of square-ice contact mechanisms for silicene. Our findings presented here could be useful for the future design of semiconducting devices based on silicene nanostructures, especially in the humid and low-temperature environments. Nature Publishing Group UK 2022-05-20 /pmc/articles/PMC9122909/ /pubmed/35595838 http://dx.doi.org/10.1038/s41598-022-11943-w Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Duan, Tianpei
Wu, Wei
Choy, Kwang-Leong
Density-functional-theory simulations of the water and ice adhesion on silicene quantum dots
title Density-functional-theory simulations of the water and ice adhesion on silicene quantum dots
title_full Density-functional-theory simulations of the water and ice adhesion on silicene quantum dots
title_fullStr Density-functional-theory simulations of the water and ice adhesion on silicene quantum dots
title_full_unstemmed Density-functional-theory simulations of the water and ice adhesion on silicene quantum dots
title_short Density-functional-theory simulations of the water and ice adhesion on silicene quantum dots
title_sort density-functional-theory simulations of the water and ice adhesion on silicene quantum dots
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9122909/
https://www.ncbi.nlm.nih.gov/pubmed/35595838
http://dx.doi.org/10.1038/s41598-022-11943-w
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