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Cluster Formation Effect of Water on Pristine and Defective MoS(2) Monolayers
The structure and electronic properties of the molybdenum disulfide (MoS(2)) monolayer upon water cluster adsorption are studied using density functional theory and the optical properties are further analyzed with the Bethe–Salpeter equation (BSE). Our results reveal that the water clusters are elec...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9864297/ https://www.ncbi.nlm.nih.gov/pubmed/36677982 http://dx.doi.org/10.3390/nano13020229 |
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author | Wang, Kangli Paulus, Beate |
author_facet | Wang, Kangli Paulus, Beate |
author_sort | Wang, Kangli |
collection | PubMed |
description | The structure and electronic properties of the molybdenum disulfide (MoS(2)) monolayer upon water cluster adsorption are studied using density functional theory and the optical properties are further analyzed with the Bethe–Salpeter equation (BSE). Our results reveal that the water clusters are electron acceptors, and the acceptor tendency tends to increase with the size of the water cluster. The electronic band gap of both pristine and defective MoS(2) is rather insensitive to water cluster adsorbates, as all the clusters are weakly bound to the MoS(2) surface. However, our calculations on the BSE level show that the adsorption of the water cluster can dramatically redshift the optical absorption for both pristine and defective MoS(2) monolayers. The binding energy of the excitons of MoS(2) is greatly enhanced with the increasing size of the water cluster and finally converges to a value of approximately 1.16 eV and 1.09 eV for the pristine and defective MoS(2) monolayers, respectively. This illustrates that the presence of the water cluster could localize the excitons of MoS(2), thereby greatly enhance the excitonic binding energy. |
format | Online Article Text |
id | pubmed-9864297 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-98642972023-01-22 Cluster Formation Effect of Water on Pristine and Defective MoS(2) Monolayers Wang, Kangli Paulus, Beate Nanomaterials (Basel) Article The structure and electronic properties of the molybdenum disulfide (MoS(2)) monolayer upon water cluster adsorption are studied using density functional theory and the optical properties are further analyzed with the Bethe–Salpeter equation (BSE). Our results reveal that the water clusters are electron acceptors, and the acceptor tendency tends to increase with the size of the water cluster. The electronic band gap of both pristine and defective MoS(2) is rather insensitive to water cluster adsorbates, as all the clusters are weakly bound to the MoS(2) surface. However, our calculations on the BSE level show that the adsorption of the water cluster can dramatically redshift the optical absorption for both pristine and defective MoS(2) monolayers. The binding energy of the excitons of MoS(2) is greatly enhanced with the increasing size of the water cluster and finally converges to a value of approximately 1.16 eV and 1.09 eV for the pristine and defective MoS(2) monolayers, respectively. This illustrates that the presence of the water cluster could localize the excitons of MoS(2), thereby greatly enhance the excitonic binding energy. MDPI 2023-01-04 /pmc/articles/PMC9864297/ /pubmed/36677982 http://dx.doi.org/10.3390/nano13020229 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 Wang, Kangli Paulus, Beate Cluster Formation Effect of Water on Pristine and Defective MoS(2) Monolayers |
title | Cluster Formation Effect of Water on Pristine and Defective MoS(2) Monolayers |
title_full | Cluster Formation Effect of Water on Pristine and Defective MoS(2) Monolayers |
title_fullStr | Cluster Formation Effect of Water on Pristine and Defective MoS(2) Monolayers |
title_full_unstemmed | Cluster Formation Effect of Water on Pristine and Defective MoS(2) Monolayers |
title_short | Cluster Formation Effect of Water on Pristine and Defective MoS(2) Monolayers |
title_sort | cluster formation effect of water on pristine and defective mos(2) monolayers |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9864297/ https://www.ncbi.nlm.nih.gov/pubmed/36677982 http://dx.doi.org/10.3390/nano13020229 |
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