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Thermal conductivity of penta-graphene: The role of chemical functionalization

Thermal conductivity of penta-graphene: The role of chemical functionalization

Authors :
Yingyan Zhang
Qing-Xiang Pei
Xiaoliang Zhang
Yuan Cheng
Yong-Wei Zhang
Source :
Computational Materials Science. 137:195-200
Publication Year :
2017
Publisher :
Elsevier BV, 2017.

Abstract

Penta-graphene (PG) has recently been identified as a novel two-dimensional carbon allotrope comprising entirely of pure pentagons and possessing many unique properties beyond graphene. Herein we investigate the thermal conductivity of hydrogenated and oxidized PGs at different levels of coverage by using non-equilibrium molecular dynamics simulations. Our simulation results show that the oxidized PG possesses a higher thermal conductivity than the hydrogenated counterpart at the same coverage. Interestingly, both functionalized PGs exhibit an unusual down-and-up trend in the thermal conductivity with the increase of coverage level, and the fully functionalized PGs (at 100% coverage) possess almost the same thermal conductivity as the pristine PG. We further explore the underlying mechanisms for the coverage-dependent thermal conduction. Our work provides important insights into the effect of chemical functionalization on the thermal conductivity of this new carbon allotrope.

Details

ISSN :
09270256
Volume :
137
Database :
OpenAIRE
Journal :
Computational Materials Science
Accession number :
edsair.doi...........46fc35423adf95812e1698330ed42b10
Full Text :
https://doi.org/10.1016/j.commatsci.2017.05.042