Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction.

We show here that the carrier mobility in the novel sp-sp(2) hybridization planar 6,6,12-graphyne sheet should be even larger than that in the graphene sheet. Both graphyne and graphene exhibit a Dirac cone structure near the Fermi surface. However, due to the sp-sp(2) hybridization forming the triple bonds in graphyne, the electron-phonon scattering is reduced compared with that of graphene. The carrier mobility is calculated at the first-principles level by using the Boltzmann transport equation coupled with the deformation potential theory. The intrinsic mobility of the 6,6,12-graphyne is 4.29 × 10(5) cm(2) V(-1) s(-1) for holes and 5.41 × 10(5) cm(2) V(-1) s(-1) for electrons at room temperature, which is found to be larger than that of graphene (∼ 3 × 10(5) cm(2) V(-1) s(-1)).