Thermoelectric properties of graphyne from first-principles calculations

Abstract

The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing first-principles calculations combined with Boltzmann transport theory for both electron and phonon. The carrier relaxation time is accurately evaluated from the ultra-dense electron-phonon coupling matrix elements calculated by adopting the density functional perturbation theory and Wannier interpolation, rather than the generally used deformation potential theory which only considers the electron-acoustic phonon scattering. It is found that the thermoelectric performance of {\gamma}-graphyne exhibits a strong dependence on the temperature and carrier type. At an intermediate temperature of 600 K, a maximum ZT value of 1.5 and 1.0 can be achieved for the p- and n-type systems, respectively.