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

TL;DR

This paper demonstrates that graphdiyne, a new two-dimensional carbon allotrope, exhibits a high thermoelectric figure of merit at room temperature due to its unique electronic and thermal properties, making it promising for thermoelectric applications.

Contribution

The study reveals that graphdiyne has a natural band gap and high thermoelectric efficiency, with ZT values exceeding 3, which is a significant advancement over other 2D materials.

Findings

Graphdiyne has a natural band gap unlike graphene.

It exhibits high electrical conductivity and Seebeck coefficient.

Achieves ZT values of 3.0 and 4.8 at room temperature for holes and electrons.

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.