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First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS(2) Case

[Image: see text] The phenomenon of polytypism, namely unconventional crystal phases displaying a mixture of stacking sequences, represents a powerful handle to design and engineer novel physical properties in two-dimensional (2D) materials. In this work, we characterize from first-principles the op...

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Autores principales: Maduro, Louis, van Heijst, Sabrya E., Conesa-Boj, Sonia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9136949/
https://www.ncbi.nlm.nih.gov/pubmed/35637785
http://dx.doi.org/10.1021/acsphyschemau.1c00038
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author Maduro, Louis
van Heijst, Sabrya E.
Conesa-Boj, Sonia
author_facet Maduro, Louis
van Heijst, Sabrya E.
Conesa-Boj, Sonia
author_sort Maduro, Louis
collection PubMed
description [Image: see text] The phenomenon of polytypism, namely unconventional crystal phases displaying a mixture of stacking sequences, represents a powerful handle to design and engineer novel physical properties in two-dimensional (2D) materials. In this work, we characterize from first-principles the optoelectronic properties associated with the 2H/3R polytypism occurring in WS(2) nanomaterials by means of density functional theory (DFT) calculations. We evaluate the band gap, optical response, and energy-loss function associated with 2H/3R WS(2) nanomaterials and compare our predictions with experimental measurements of electron energy-loss spectroscopy (EELS) carried out in nanostructures exhibiting the same polytypism. Our results provide further input to the ongoing efforts toward the integration of polytypic 2D materials into functional devices.
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spelling pubmed-91369492022-05-28 First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS(2) Case Maduro, Louis van Heijst, Sabrya E. Conesa-Boj, Sonia ACS Phys Chem Au [Image: see text] The phenomenon of polytypism, namely unconventional crystal phases displaying a mixture of stacking sequences, represents a powerful handle to design and engineer novel physical properties in two-dimensional (2D) materials. In this work, we characterize from first-principles the optoelectronic properties associated with the 2H/3R polytypism occurring in WS(2) nanomaterials by means of density functional theory (DFT) calculations. We evaluate the band gap, optical response, and energy-loss function associated with 2H/3R WS(2) nanomaterials and compare our predictions with experimental measurements of electron energy-loss spectroscopy (EELS) carried out in nanostructures exhibiting the same polytypism. Our results provide further input to the ongoing efforts toward the integration of polytypic 2D materials into functional devices. American Chemical Society 2022-01-10 /pmc/articles/PMC9136949/ /pubmed/35637785 http://dx.doi.org/10.1021/acsphyschemau.1c00038 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Maduro, Louis
van Heijst, Sabrya E.
Conesa-Boj, Sonia
First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS(2) Case
title First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS(2) Case
title_full First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS(2) Case
title_fullStr First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS(2) Case
title_full_unstemmed First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS(2) Case
title_short First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS(2) Case
title_sort first-principles calculation of optoelectronic properties in 2d materials: the polytypic ws(2) case
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9136949/
https://www.ncbi.nlm.nih.gov/pubmed/35637785
http://dx.doi.org/10.1021/acsphyschemau.1c00038
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