A study of size-dependent properties of MoS(2) monolayer nanoflakes using density-functional theory

Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS(2) monolayer rhombic nanoflakes using density-functional theory on structures of size up to Mo(35)S(70) (1.74 nm). We investigate the structural and electronic properties...

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Autores principales: Javaid, M., Drumm, Daniel W., Russo, Salvy P., Greentree, Andrew D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5575009/
https://www.ncbi.nlm.nih.gov/pubmed/28851913
http://dx.doi.org/10.1038/s41598-017-09305-y
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author Javaid, M.
Drumm, Daniel W.
Russo, Salvy P.
Greentree, Andrew D.
author_facet Javaid, M.
Drumm, Daniel W.
Russo, Salvy P.
Greentree, Andrew D.
author_sort Javaid, M.
collection PubMed
description Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS(2) monolayer rhombic nanoflakes using density-functional theory on structures of size up to Mo(35)S(70) (1.74 nm). We investigate the structural and electronic properties as functions of the lateral size of the nanoflakes, finding zigzag is the most stable edge configuration, and that increasing size is accompanied by greater stability. We also investigate passivation of the structures to explore realistic settings, finding increased HOMO-LUMO gaps and energetic stability. Understanding the size-dependent properties will inform efforts to engineer electronic structures at the nano-scale.
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spelling pubmed-55750092017-09-01 A study of size-dependent properties of MoS(2) monolayer nanoflakes using density-functional theory Javaid, M. Drumm, Daniel W. Russo, Salvy P. Greentree, Andrew D. Sci Rep Article Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS(2) monolayer rhombic nanoflakes using density-functional theory on structures of size up to Mo(35)S(70) (1.74 nm). We investigate the structural and electronic properties as functions of the lateral size of the nanoflakes, finding zigzag is the most stable edge configuration, and that increasing size is accompanied by greater stability. We also investigate passivation of the structures to explore realistic settings, finding increased HOMO-LUMO gaps and energetic stability. Understanding the size-dependent properties will inform efforts to engineer electronic structures at the nano-scale. Nature Publishing Group UK 2017-08-29 /pmc/articles/PMC5575009/ /pubmed/28851913 http://dx.doi.org/10.1038/s41598-017-09305-y Text en © The Author(s) 2017 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Javaid, M.
Drumm, Daniel W.
Russo, Salvy P.
Greentree, Andrew D.
A study of size-dependent properties of MoS(2) monolayer nanoflakes using density-functional theory
title A study of size-dependent properties of MoS(2) monolayer nanoflakes using density-functional theory
title_full A study of size-dependent properties of MoS(2) monolayer nanoflakes using density-functional theory
title_fullStr A study of size-dependent properties of MoS(2) monolayer nanoflakes using density-functional theory
title_full_unstemmed A study of size-dependent properties of MoS(2) monolayer nanoflakes using density-functional theory
title_short A study of size-dependent properties of MoS(2) monolayer nanoflakes using density-functional theory
title_sort study of size-dependent properties of mos(2) monolayer nanoflakes using density-functional theory
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5575009/
https://www.ncbi.nlm.nih.gov/pubmed/28851913
http://dx.doi.org/10.1038/s41598-017-09305-y
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