Cargando…
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...
Autores principales: | , , , , |
---|---|
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 |
_version_ | 1784672812255936512 |
---|---|
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. |
format | Online Article Text |
id | pubmed-8939851 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT naserimosayeb hexatetracarbonanoveltwodimensionalsemiconductorallotropeofcarbon AT jalilianjaafar hexatetracarbonanoveltwodimensionalsemiconductorallotropeofcarbon AT salahubdennisr hexatetracarbonanoveltwodimensionalsemiconductorallotropeofcarbon AT lourencomaiconpierre hexatetracarbonanoveltwodimensionalsemiconductorallotropeofcarbon AT rezaeighasem hexatetracarbonanoveltwodimensionalsemiconductorallotropeofcarbon |