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Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials

Exfoliation of multilayered materials has led to an abundance of new two-dimensional (2D) materials and to their fabrication by other means. These materials have shown exceptional promise for many applications. In a similar fashion, we can envision starting with crystalline polymeric (multichain) ma...

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Detalles Bibliográficos
Autores principales: Tuttle, Blair, Alhassan, Saeed, Pantelides, Sokrates
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5449996/
https://www.ncbi.nlm.nih.gov/pubmed/28513537
http://dx.doi.org/10.3390/nano7050115
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author Tuttle, Blair
Alhassan, Saeed
Pantelides, Sokrates
author_facet Tuttle, Blair
Alhassan, Saeed
Pantelides, Sokrates
author_sort Tuttle, Blair
collection PubMed
description Exfoliation of multilayered materials has led to an abundance of new two-dimensional (2D) materials and to their fabrication by other means. These materials have shown exceptional promise for many applications. In a similar fashion, we can envision starting with crystalline polymeric (multichain) materials and exfoliate single-chain, one-dimensional (1D) materials that may also prove useful. We use electronic structure methods to elucidate the properties of such 1D materials: individual chains of chalcogens, of silicon dichalcogenides and of sulfur nitrides. The results indicate reasonable exfoliation energies in the case of polymeric three-dimensional (3D) materials. Quantum confinement effects lead to large band gaps and large exciton binding energies. The effects of strain are quantified and heterojunction band offsets are determined. Possible applications would entail 1D materials on 3D or 2D substrates.
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spelling pubmed-54499962017-06-01 Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials Tuttle, Blair Alhassan, Saeed Pantelides, Sokrates Nanomaterials (Basel) Article Exfoliation of multilayered materials has led to an abundance of new two-dimensional (2D) materials and to their fabrication by other means. These materials have shown exceptional promise for many applications. In a similar fashion, we can envision starting with crystalline polymeric (multichain) materials and exfoliate single-chain, one-dimensional (1D) materials that may also prove useful. We use electronic structure methods to elucidate the properties of such 1D materials: individual chains of chalcogens, of silicon dichalcogenides and of sulfur nitrides. The results indicate reasonable exfoliation energies in the case of polymeric three-dimensional (3D) materials. Quantum confinement effects lead to large band gaps and large exciton binding energies. The effects of strain are quantified and heterojunction band offsets are determined. Possible applications would entail 1D materials on 3D or 2D substrates. MDPI 2017-05-17 /pmc/articles/PMC5449996/ /pubmed/28513537 http://dx.doi.org/10.3390/nano7050115 Text en © 2017 by the authors. 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 (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Tuttle, Blair
Alhassan, Saeed
Pantelides, Sokrates
Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials
title Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials
title_full Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials
title_fullStr Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials
title_full_unstemmed Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials
title_short Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials
title_sort computational predictions for single chain chalcogenide-based one-dimensional materials
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5449996/
https://www.ncbi.nlm.nih.gov/pubmed/28513537
http://dx.doi.org/10.3390/nano7050115
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