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Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon

Employing first-principles calculations based on density functional theory (DFT), we designed a novel two-dimensional (2D) elemental monolayer allotrope of carbon called hexatetra-carbon. In the hexatetra-carbon structure, each carbon atom bonds with its four neighboring atoms in a 2D double layer c...

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Autores principales: Naseri, Mosayeb, Jalilian, Jaafar, Salahub, Dennis R., Lourenço, Maicon Pierre, Rezaei, Ghasem
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8939851/
https://www.ncbi.nlm.nih.gov/pubmed/35910342
http://dx.doi.org/10.3390/computation10020019
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author Naseri, Mosayeb
Jalilian, Jaafar
Salahub, Dennis R.
Lourenço, Maicon Pierre
Rezaei, Ghasem
author_facet Naseri, Mosayeb
Jalilian, Jaafar
Salahub, Dennis R.
Lourenço, Maicon Pierre
Rezaei, Ghasem
author_sort Naseri, Mosayeb
collection PubMed
description Employing first-principles calculations based on density functional theory (DFT), we designed a novel two-dimensional (2D) elemental monolayer allotrope of carbon called hexatetra-carbon. In the hexatetra-carbon structure, each carbon atom bonds with its four neighboring atoms in a 2D double layer crystal structure, which is formed by a network of carbon hexagonal prisms. Based on our calculations, it is found that hexatetra-carbon exhibits a good structural stability as confirmed by its rather high calculated cohesive energy −6.86 eV/atom, and the absence of imaginary phonon modes in its phonon dispersion spectra. Moreover, compared with its hexagonal counterpart, i.e., graphene, which is a gapless material, our designed hexatetra-carbon is a semiconductor with an indirect band gap of 2.20 eV. Furthermore, with a deeper look at the hexatetra-carbon, one finds that this novel monolayer may be obtained from bilayer graphene under external mechanical strain conditions. As a semiconductor with a moderate band gap in the visible light range, once synthesized, hexatetra-carbon would show promising applications in new opto-electronics technologies.
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spelling pubmed-89398512022-07-27 Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon Naseri, Mosayeb Jalilian, Jaafar Salahub, Dennis R. Lourenço, Maicon Pierre Rezaei, Ghasem Computation (Basel) Article Employing first-principles calculations based on density functional theory (DFT), we designed a novel two-dimensional (2D) elemental monolayer allotrope of carbon called hexatetra-carbon. In the hexatetra-carbon structure, each carbon atom bonds with its four neighboring atoms in a 2D double layer crystal structure, which is formed by a network of carbon hexagonal prisms. Based on our calculations, it is found that hexatetra-carbon exhibits a good structural stability as confirmed by its rather high calculated cohesive energy −6.86 eV/atom, and the absence of imaginary phonon modes in its phonon dispersion spectra. Moreover, compared with its hexagonal counterpart, i.e., graphene, which is a gapless material, our designed hexatetra-carbon is a semiconductor with an indirect band gap of 2.20 eV. Furthermore, with a deeper look at the hexatetra-carbon, one finds that this novel monolayer may be obtained from bilayer graphene under external mechanical strain conditions. As a semiconductor with a moderate band gap in the visible light range, once synthesized, hexatetra-carbon would show promising applications in new opto-electronics technologies. MDPI 2022-01-25 /pmc/articles/PMC8939851/ /pubmed/35910342 http://dx.doi.org/10.3390/computation10020019 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/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 (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Naseri, Mosayeb
Jalilian, Jaafar
Salahub, Dennis R.
Lourenço, Maicon Pierre
Rezaei, Ghasem
Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon
title Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon
title_full Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon
title_fullStr Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon
title_full_unstemmed Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon
title_short Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon
title_sort hexatetra-carbon: a novel two-dimensional semiconductor allotrope of carbon
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8939851/
https://www.ncbi.nlm.nih.gov/pubmed/35910342
http://dx.doi.org/10.3390/computation10020019
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