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Title: Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach

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.
Authors:
; ;  [1] ;  [2]
  1. MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084 Beijing (China)
  2. CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, 100190 Beijing (China)
Publication Date:
OSTI Identifier:
22419900
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; BOLTZMANN EQUATION; CARBON; CHARGE TRANSPORT; DENSITY FUNCTIONAL METHOD; ELECTRON MOBILITY; ELECTRON-PHONON COUPLING; ELECTRONS; INTERPOLATION; MATRIX ELEMENTS; NANOSTRUCTURES; PERTURBATION THEORY; PHONONS; SCATTERING