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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2017
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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. |
format | Online Article Text |
id | pubmed-5449996 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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