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.
@article{arxiv.1502.01137,
title = {Graphdiyne: a two-dimensional thermoelectric material with high figure of merit},
author = {L. Sun and P. H. Jiang and H. J. Liu and D. D. Fan and J. H. Liang and J. Wei and L. Cheng and J. Zhang and J. Shi},
journal= {arXiv preprint arXiv:1502.01137},
year = {2015}
}