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The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond

In recent years, the Janus monolayers have attracted tremendous attention due to their unique asymmetric structures and intriguing physical properties. However, the thermal stability of such two-dimensional systems is less known. Using the Janus monolayers SnXY (X, Y = O, S, Se) as a prototypical cl...

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Autores principales: Luo, Yufeng, Han, Shihao, Hu, Rui, Yuan, Hongmei, Jiao, Wenyan, Liu, Huijun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8746883/
https://www.ncbi.nlm.nih.gov/pubmed/35010049
http://dx.doi.org/10.3390/nano12010101
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author Luo, Yufeng
Han, Shihao
Hu, Rui
Yuan, Hongmei
Jiao, Wenyan
Liu, Huijun
author_facet Luo, Yufeng
Han, Shihao
Hu, Rui
Yuan, Hongmei
Jiao, Wenyan
Liu, Huijun
author_sort Luo, Yufeng
collection PubMed
description In recent years, the Janus monolayers have attracted tremendous attention due to their unique asymmetric structures and intriguing physical properties. However, the thermal stability of such two-dimensional systems is less known. Using the Janus monolayers SnXY (X, Y = O, S, Se) as a prototypical class of examples, we investigate their structure evolutions by performing ab-initio molecular dynamics (AIMD) simulations at a series of temperatures. It is found that the system with higher thermal stability exhibits a smaller difference in the bond length of Sn–X and Sn–Y, which is consistent with the orders obtained by comparing their electron localization functions (ELFs) and atomic displacement parameters (ADPs). In principle, the different thermal stability of these Janus structures is governed by their distinct anharmonicity. On top of these results, we propose a simple rule to quickly predict the maximum temperature up to which the Janus monolayer can stably exist, where the only input is the ADP calculated by the second-order interatomic force constants rather than time-consuming AIMD simulations at various temperatures. Furthermore, our rule can be generalized to predict the thermal stability of other Janus monolayers and similar structures.
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spelling pubmed-87468832022-01-11 The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond Luo, Yufeng Han, Shihao Hu, Rui Yuan, Hongmei Jiao, Wenyan Liu, Huijun Nanomaterials (Basel) Article In recent years, the Janus monolayers have attracted tremendous attention due to their unique asymmetric structures and intriguing physical properties. However, the thermal stability of such two-dimensional systems is less known. Using the Janus monolayers SnXY (X, Y = O, S, Se) as a prototypical class of examples, we investigate their structure evolutions by performing ab-initio molecular dynamics (AIMD) simulations at a series of temperatures. It is found that the system with higher thermal stability exhibits a smaller difference in the bond length of Sn–X and Sn–Y, which is consistent with the orders obtained by comparing their electron localization functions (ELFs) and atomic displacement parameters (ADPs). In principle, the different thermal stability of these Janus structures is governed by their distinct anharmonicity. On top of these results, we propose a simple rule to quickly predict the maximum temperature up to which the Janus monolayer can stably exist, where the only input is the ADP calculated by the second-order interatomic force constants rather than time-consuming AIMD simulations at various temperatures. Furthermore, our rule can be generalized to predict the thermal stability of other Janus monolayers and similar structures. MDPI 2021-12-29 /pmc/articles/PMC8746883/ /pubmed/35010049 http://dx.doi.org/10.3390/nano12010101 Text en © 2021 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
Luo, Yufeng
Han, Shihao
Hu, Rui
Yuan, Hongmei
Jiao, Wenyan
Liu, Huijun
The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond
title The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond
title_full The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond
title_fullStr The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond
title_full_unstemmed The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond
title_short The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond
title_sort thermal stability of janus monolayers snxy (x, y = o, s, se): ab-initio molecular dynamics and beyond
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8746883/
https://www.ncbi.nlm.nih.gov/pubmed/35010049
http://dx.doi.org/10.3390/nano12010101
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