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...
Main Authors: | , |
---|---|
Format: | Article |
Language: | English |
Published: |
MDPI AG
2020-05-01
|
Series: | Materials |
Subjects: | |
Online Access: | https://www.mdpi.com/1996-1944/13/9/2079 |
id |
doaj-732194684c78487cb0456cf3114cf740 |
---|---|
record_format |
Article |
spelling |
doaj-732194684c78487cb0456cf3114cf7402020-11-25T02:14:46ZengMDPI AGMaterials1996-19442020-05-01132079207910.3390/ma13092079Optical, Electronic Properties and Anisotropy in Mechanical Properties of “X” Type Carbon AllotropesJiao Cheng0Qidong Zhang1Xi’an University of Architecture and Technology, Xi’an 710055, ChinaSchool of Microelectronics, Xidian University, Xi’an 710071, ChinaBased 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.https://www.mdpi.com/1996-1944/13/9/2079carbon allotropeselectronic propertiesanisotropic propertiesoptical properties |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Jiao Cheng Qidong Zhang |
spellingShingle |
Jiao Cheng Qidong Zhang Optical, Electronic Properties and Anisotropy in Mechanical Properties of “X” Type Carbon Allotropes Materials carbon allotropes electronic properties anisotropic properties optical properties |
author_facet |
Jiao Cheng Qidong Zhang |
author_sort |
Jiao Cheng |
title |
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_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_sort |
optical, electronic properties and anisotropy in mechanical properties of “x” type carbon allotropes |
publisher |
MDPI AG |
series |
Materials |
issn |
1996-1944 |
publishDate |
2020-05-01 |
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. |
topic |
carbon allotropes electronic properties anisotropic properties optical properties |
url |
https://www.mdpi.com/1996-1944/13/9/2079 |
work_keys_str_mv |
AT jiaocheng opticalelectronicpropertiesandanisotropyinmechanicalpropertiesofxtypecarbonallotropes AT qidongzhang opticalelectronicpropertiesandanisotropyinmechanicalpropertiesofxtypecarbonallotropes |
_version_ |
1724899864828968960 |