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J Chem Phys. 2015 Oct 21;143(15):154703. doi: 10.1063/1.4933311.

Thermal conductivity of penta-graphene from molecular dynamics study.

Author information

Department of Physics, National University of Singapore, Singapore 117542, Singapore.
Institute of High Performance Computing, A*STAR, Singapore 138632, Singapore.
Department of Mechanical Engineering, University of Colorado, Boulder, Colorado 80309, USA.


Using classical equilibrium molecular dynamics simulations and applying the original Tersoff interatomic potential, we study the thermal transport property of the latest two dimensional carbon allotrope, penta-graphene. It is predicted that its room-temperature thermal conductivity is about 167 W/mK, which is much lower than that of graphene. With normal mode decomposition, the accumulated thermal conductivity with respect to phonon frequency and mean free path is analyzed. It is found that the acoustic phonons make a contribution of about 90% to the thermal conductivity, and phonons with mean free paths larger than 100 nm make a contribution over 50%. We demonstrate that the remarkably lower thermal conductivity of penta-graphene compared with graphene results from the lower phonon group velocities and fewer collective phonon excitations. Our study highlights the importance of structure-property relationship and provides better understanding of thermal transport property and valuable insight into thermal management of penta-graphene.


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