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

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 x 10(11) cm(-2) for holes and 1.62 x 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. (C) 2015 Elsevier Ltd. All rights reserved.