title: Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach.
abstract: Electron-phonon couplings and charge transport properties of α- and γ-graphyne nanosheets were investigated from first-principles calculations by using the density-functional perturbation theory and the Boltzmann transport equation. Wannier function-based interpolation techniques were applied to obtain the ultra-dense electron-phonon coupling matrix elements. Due to the localization feature in Wannier space, the interpolation based on truncated space is found to be accurate. We demonstrated that the intrinsic electron-phonon scatterings in these two-dimensional carbon materials are dominated by low-energy longitudinal-acoustic phonon scatterings over a wide range of temperatures. In contrast, the high-frequency optical phonons play appreciable roles only at high temperature regimes. The electron mobilities of α- and γ-graphynes are predicted to be ∼10(4) cm(2) V(-1) s(-1) at room temperature.
authors: MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084 Beijing, People's Republic of China.
authors: Jinyang
authors: J
authors: Xi
authors: MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084 Beijing, People's Republic of China.
authors: Dong
authors: D
authors: Wang
authors: CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, 100190 Beijing, People's Republic of China.
authors: Yuanping
authors: Y
authors: Yi
authors: MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084 Beijing, People's Republic of China.
authors: Zhigang
authors: Z
authors: Shuai