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arXiv · 1502.01137

Graphdiyne: a two-dimensional thermoelectric material with high figure of merit

L. Sun·P. H. Jiang·H. J. Liu·D. D. Fan·J. H. Liang·J. Wei·L. Cheng·J. Zhang·J. Shi
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Abstract

As a new carbon allotrope, the recently fabricated graphdiyne has attracted much attention due to its interesting two-dimensional character. Here we demonstrate by multiscale computations that, unlike graphene, graphdiyne has a natural band gap, and simultaneously possess high electrical conductivity, large Seebeck coefficient, and low thermal conductivity. At a carrier concentration of 2.74*10^11/cm^2 for holes and 1.62*10^11/cm^2 for electrons, the room temperature ZT value of graphdiyne can be optimized to 3.0 and 4.8, respectively, which makes it an ideal system to realize the concept of "phonon-glass and electron-crystal" in the thermoelectric community.

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L. Sun, P. H. Jiang, H. J. Liu, D. D. Fan, J. H. Liang, J. Wei, L. Cheng, J. Zhang, J. Shi. 2015-04-29. Graphdiyne: a two-dimensional thermoelectric material with high figure of merit. https://arxiv.org/abs/1502.01137

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