A sp2+sp3 hybridized carbon allotrope transformed from AB stacking graphyne and THD-graphene

New carbon allotropes can be designed by combining sp, sp2 and sp3 three hybridization states. And the hybridization states or coordination numbers of carbon atoms can be changed by applying high pressure on carbon materials. In this study, a common high pressure phase (named as TBBC) transformed fr...

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Bibliographic Details
Published in:AIP advances 2018-01, Vol.8 (1), p.015028-015028-7
Main Authors: Zhang, Yu, Shang, Jiacheng, Fu, Weida, Zeng, Li, Tang, Tao, Cai, Yingxiang
Format: Article
Language:English
Subjects:
Allotropic transformation
Carbon
Coordination numbers
Diamonds
Electronic structure
Graphene
Phase transitions
Stacking
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Summary:New carbon allotropes can be designed by combining sp, sp2 and sp3 three hybridization states. And the hybridization states or coordination numbers of carbon atoms can be changed by applying high pressure on carbon materials. In this study, a common high pressure phase (named as TBBC) transformed from AB-stacking graphyne or THD-graphene is predicted. Its kinetic stability is examined using finite displacement method. We find that the sp2 and sp3 hybridized carbon atoms behave different vibration features at high frequency region. Both graphene-like and diamond-like vibration peaks occurs. Phase transition energy barriers from both graphyne and THD-graphene to TBBC are estimated. Electronic structure calculations show that the TBBC is an indirect semiconductor with a bandgap of 0.66 eV. The ideal tensile strength of TBBC is high in [0001] and [11¯00] directions, but is weak along [12¯10] direction.
ISSN:2158-3226
2158-3226
DOI:10.1063/1.5016387