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In-depth first-principle study on novel MoS(2) polymorphs

Molybdenum disulphide (MoS(2)) is a rising star among transition-metal dichalcogenides in photovoltaics, diodes, electronic circuits, transistors and as a photocatalyst for hydrogen evolution. A wide range of MoS(2) polymorphs with varying electrical, optical and catalytic properties is of interest....

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Autores principales: Eidsvåg, Håkon, Rasukkannu, Murugesan, Velauthapillai, Dhayalan, Vajeeston, Ponniah
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8694157/
https://www.ncbi.nlm.nih.gov/pubmed/35424321
http://dx.doi.org/10.1039/d0ra10443d
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author Eidsvåg, Håkon
Rasukkannu, Murugesan
Velauthapillai, Dhayalan
Vajeeston, Ponniah
author_facet Eidsvåg, Håkon
Rasukkannu, Murugesan
Velauthapillai, Dhayalan
Vajeeston, Ponniah
author_sort Eidsvåg, Håkon
collection PubMed
description Molybdenum disulphide (MoS(2)) is a rising star among transition-metal dichalcogenides in photovoltaics, diodes, electronic circuits, transistors and as a photocatalyst for hydrogen evolution. A wide range of MoS(2) polymorphs with varying electrical, optical and catalytic properties is of interest. However, in-depth studies on the structural stability of the various MoS(2) polymorphs are still lacking. For the very first time, 14 different MoS(2) polymorphs are proposed in this study and in-depth analysis of these polymorphs are carried out by employing first-principle calculations based on density functional theory (DFT). In order to investigate the feasibility of these polymorphs for practical applications, we employ wide range of analytical methods including band structure, phonon and elastic constant calculations. Three of the polymorphs were shown to be unstable based on the energy volume calculations. Among the remaining eleven polymorphs (1T(1), 1T(2), 1H, 2T, 2H, 2R(1), 2R(2), 3H(a), 3H(b), 3R and 4T), we confirm that the 1T(1), 1T(2), 2R(2) and 3R polymorphs are not dynamically stable based on phonon calculations. Recent research suggests that stabilising dopants (e.g. Li) are needed if 1T polymorphs to be synthesised. Our study further shows that the remaining seven polymorphs are both dynamically and mechanically stable, which make them interesting candidates for optoelectronics applications. Due to high electron mobility and a bandgap of 1.95 eV, one of the MoS(2) polymorphs (3H(b)-MoS(2)) is proposed to be the most promising candidate for these applications.
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spelling pubmed-86941572022-04-13 In-depth first-principle study on novel MoS(2) polymorphs Eidsvåg, Håkon Rasukkannu, Murugesan Velauthapillai, Dhayalan Vajeeston, Ponniah RSC Adv Chemistry Molybdenum disulphide (MoS(2)) is a rising star among transition-metal dichalcogenides in photovoltaics, diodes, electronic circuits, transistors and as a photocatalyst for hydrogen evolution. A wide range of MoS(2) polymorphs with varying electrical, optical and catalytic properties is of interest. However, in-depth studies on the structural stability of the various MoS(2) polymorphs are still lacking. For the very first time, 14 different MoS(2) polymorphs are proposed in this study and in-depth analysis of these polymorphs are carried out by employing first-principle calculations based on density functional theory (DFT). In order to investigate the feasibility of these polymorphs for practical applications, we employ wide range of analytical methods including band structure, phonon and elastic constant calculations. Three of the polymorphs were shown to be unstable based on the energy volume calculations. Among the remaining eleven polymorphs (1T(1), 1T(2), 1H, 2T, 2H, 2R(1), 2R(2), 3H(a), 3H(b), 3R and 4T), we confirm that the 1T(1), 1T(2), 2R(2) and 3R polymorphs are not dynamically stable based on phonon calculations. Recent research suggests that stabilising dopants (e.g. Li) are needed if 1T polymorphs to be synthesised. Our study further shows that the remaining seven polymorphs are both dynamically and mechanically stable, which make them interesting candidates for optoelectronics applications. Due to high electron mobility and a bandgap of 1.95 eV, one of the MoS(2) polymorphs (3H(b)-MoS(2)) is proposed to be the most promising candidate for these applications. The Royal Society of Chemistry 2021-01-19 /pmc/articles/PMC8694157/ /pubmed/35424321 http://dx.doi.org/10.1039/d0ra10443d Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Eidsvåg, Håkon
Rasukkannu, Murugesan
Velauthapillai, Dhayalan
Vajeeston, Ponniah
In-depth first-principle study on novel MoS(2) polymorphs
title In-depth first-principle study on novel MoS(2) polymorphs
title_full In-depth first-principle study on novel MoS(2) polymorphs
title_fullStr In-depth first-principle study on novel MoS(2) polymorphs
title_full_unstemmed In-depth first-principle study on novel MoS(2) polymorphs
title_short In-depth first-principle study on novel MoS(2) polymorphs
title_sort in-depth first-principle study on novel mos(2) polymorphs
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8694157/
https://www.ncbi.nlm.nih.gov/pubmed/35424321
http://dx.doi.org/10.1039/d0ra10443d
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