Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach
- MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084 Beijing (China)
- CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, 100190 Beijing (China)
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{sup 4} cm{sup 2} V{sup −1} s{sup −1} at room temperature.
- OSTI ID:
- 22419900
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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