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Optical, Electronic Properties and Anisotropy in Mechanical Properties of “X” Type Carbon Allotropes

Based on first-principle calculations, the mechanical anisotropy and the electronic and optical properties of seven kinds of carbon materials are investigated in this work. These seven materials have similar structures: they all have X-type structures, with carbon atoms or carbon clusters at the cen...

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Autores principales: Cheng, Jiao, Zhang, Qidong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7254239/
https://www.ncbi.nlm.nih.gov/pubmed/32369905
http://dx.doi.org/10.3390/ma13092079
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author Cheng, Jiao
Zhang, Qidong
author_facet Cheng, Jiao
Zhang, Qidong
author_sort Cheng, Jiao
collection PubMed
description Based on first-principle calculations, the mechanical anisotropy and the electronic and optical properties of seven kinds of carbon materials are investigated in this work. These seven materials have similar structures: they all have X-type structures, with carbon atoms or carbon clusters at the center and stacking towards the space. A calculation of anisotropy shows that the order of elastic anisotropy in terms of the shear modulus, Young’s modulus and Poisson’s ratio of these seven carbon materials with similar structure is diamond < supercubane < T carbon < Y carbon < TY carbon < cubane-diyne < cubane-yne. As these seven carbon materials exhibit cubic symmetry, Young’s modulus has the same anisotropy in some major planes, so the order of elastic anisotropy in the Young’s modulus of these seven main planes is (111) plane < (001) plane = (010) plane = (100) plane < (011) plane = (110) plane = (101) plane. It is also due to the fact that their crystal structure has cubic symmetry that the elastic anisotropy in the shear modulus and the Poisson’s ratio of these seven carbon materials on the seven major planes are the same. Among the three propagation directions of [100], [110], and [111], the [110] propagation direction’s anisotropic ratio of the sound velocity of TY carbon is the largest, while the anisotropic ratio of the sound velocity of cubane-diyne on the [100] propagation direction is the smallest. In addition, not surprisingly, the diamond has the largest Debye temperature, while the TY carbon has the smallest Debye temperature. Finally, TY carbon, T carbon and cubane-diyne are also potential semiconductor materials for photoelectric applications owing to their higher or similar absorption coefficients to GaAs in the visible region.
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spelling pubmed-72542392020-06-10 Optical, Electronic Properties and Anisotropy in Mechanical Properties of “X” Type Carbon Allotropes Cheng, Jiao Zhang, Qidong Materials (Basel) Article Based on first-principle calculations, the mechanical anisotropy and the electronic and optical properties of seven kinds of carbon materials are investigated in this work. These seven materials have similar structures: they all have X-type structures, with carbon atoms or carbon clusters at the center and stacking towards the space. A calculation of anisotropy shows that the order of elastic anisotropy in terms of the shear modulus, Young’s modulus and Poisson’s ratio of these seven carbon materials with similar structure is diamond < supercubane < T carbon < Y carbon < TY carbon < cubane-diyne < cubane-yne. As these seven carbon materials exhibit cubic symmetry, Young’s modulus has the same anisotropy in some major planes, so the order of elastic anisotropy in the Young’s modulus of these seven main planes is (111) plane < (001) plane = (010) plane = (100) plane < (011) plane = (110) plane = (101) plane. It is also due to the fact that their crystal structure has cubic symmetry that the elastic anisotropy in the shear modulus and the Poisson’s ratio of these seven carbon materials on the seven major planes are the same. Among the three propagation directions of [100], [110], and [111], the [110] propagation direction’s anisotropic ratio of the sound velocity of TY carbon is the largest, while the anisotropic ratio of the sound velocity of cubane-diyne on the [100] propagation direction is the smallest. In addition, not surprisingly, the diamond has the largest Debye temperature, while the TY carbon has the smallest Debye temperature. Finally, TY carbon, T carbon and cubane-diyne are also potential semiconductor materials for photoelectric applications owing to their higher or similar absorption coefficients to GaAs in the visible region. MDPI 2020-05-01 /pmc/articles/PMC7254239/ /pubmed/32369905 http://dx.doi.org/10.3390/ma13092079 Text en © 2020 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
Cheng, Jiao
Zhang, Qidong
Optical, Electronic Properties and Anisotropy in Mechanical Properties of “X” Type Carbon Allotropes
title Optical, Electronic Properties and Anisotropy in Mechanical Properties of “X” Type Carbon Allotropes
title_full Optical, Electronic Properties and Anisotropy in Mechanical Properties of “X” Type Carbon Allotropes
title_fullStr Optical, Electronic Properties and Anisotropy in Mechanical Properties of “X” Type Carbon Allotropes
title_full_unstemmed Optical, Electronic Properties and Anisotropy in Mechanical Properties of “X” Type Carbon Allotropes
title_short Optical, Electronic Properties and Anisotropy in Mechanical Properties of “X” Type Carbon Allotropes
title_sort optical, electronic properties and anisotropy in mechanical properties of “x” type carbon allotropes
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7254239/
https://www.ncbi.nlm.nih.gov/pubmed/32369905
http://dx.doi.org/10.3390/ma13092079
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