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Large second harmonic generation in alloyed TMDs and boron nitride nanostructures

First principles methods are used to explicitly calculate the nonlinear susceptibility (χ((2))(2ω, ω, ω)) representing the second harmonic generation (SHG) of two dimensional semiconducting materials, namely transition metal dichalcogenides (TMDs) and Boron Nitride (BN). It is found that alloying TM...

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Autores principales: Lucking, Michael C., Beach, Kory, Terrones, Humberto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6031671/
https://www.ncbi.nlm.nih.gov/pubmed/29973611
http://dx.doi.org/10.1038/s41598-018-27702-9
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author Lucking, Michael C.
Beach, Kory
Terrones, Humberto
author_facet Lucking, Michael C.
Beach, Kory
Terrones, Humberto
author_sort Lucking, Michael C.
collection PubMed
description First principles methods are used to explicitly calculate the nonlinear susceptibility (χ((2))(2ω, ω, ω)) representing the second harmonic generation (SHG) of two dimensional semiconducting materials, namely transition metal dichalcogenides (TMDs) and Boron Nitride (BN). It is found that alloying TMDs improves their second harmonic response, with MoTeS alloys exhibiting the highest of all hexagonal alloys at low photon energies. Moreover, careful examination of the relationship between the concentration of Se in Mo(x)Se(y)S(z) alloys shows that the SHG intensity can be tuned by modifying the stoichiometry. In addition, materials with curvature can have large second harmonic susceptibility. Of all the calculated monolayer structures, the hypothetical TMD Haeckelites NbSSe and Nb(0.5)Ta(0.5)S(2) exhibit the highest χ((2)), while one of the porous 3D structures constructed from 2D hBN exhibits a larger χ((2)) than known large band gap 3-D materials.
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spelling pubmed-60316712018-07-12 Large second harmonic generation in alloyed TMDs and boron nitride nanostructures Lucking, Michael C. Beach, Kory Terrones, Humberto Sci Rep Article First principles methods are used to explicitly calculate the nonlinear susceptibility (χ((2))(2ω, ω, ω)) representing the second harmonic generation (SHG) of two dimensional semiconducting materials, namely transition metal dichalcogenides (TMDs) and Boron Nitride (BN). It is found that alloying TMDs improves their second harmonic response, with MoTeS alloys exhibiting the highest of all hexagonal alloys at low photon energies. Moreover, careful examination of the relationship between the concentration of Se in Mo(x)Se(y)S(z) alloys shows that the SHG intensity can be tuned by modifying the stoichiometry. In addition, materials with curvature can have large second harmonic susceptibility. Of all the calculated monolayer structures, the hypothetical TMD Haeckelites NbSSe and Nb(0.5)Ta(0.5)S(2) exhibit the highest χ((2)), while one of the porous 3D structures constructed from 2D hBN exhibits a larger χ((2)) than known large band gap 3-D materials. Nature Publishing Group UK 2018-07-04 /pmc/articles/PMC6031671/ /pubmed/29973611 http://dx.doi.org/10.1038/s41598-018-27702-9 Text en © The Author(s) 2018 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
Lucking, Michael C.
Beach, Kory
Terrones, Humberto
Large second harmonic generation in alloyed TMDs and boron nitride nanostructures
title Large second harmonic generation in alloyed TMDs and boron nitride nanostructures
title_full Large second harmonic generation in alloyed TMDs and boron nitride nanostructures
title_fullStr Large second harmonic generation in alloyed TMDs and boron nitride nanostructures
title_full_unstemmed Large second harmonic generation in alloyed TMDs and boron nitride nanostructures
title_short Large second harmonic generation in alloyed TMDs and boron nitride nanostructures
title_sort large second harmonic generation in alloyed tmds and boron nitride nanostructures
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6031671/
https://www.ncbi.nlm.nih.gov/pubmed/29973611
http://dx.doi.org/10.1038/s41598-018-27702-9
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