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

Journal Article · Mon Jul 21 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4887538· OSTI ID:22419900

Xi, Jinyang; Wang, Dong; Shuai, Zhigang ^[1]; Yi, Yuanping ^[2]

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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)

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, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 141; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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