期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 3, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4887538
关键词
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资金
- National Natural Science Foundation of China [21290190, 91333202, 21273124]
- Ministry of Science and Technology of China [2011CB932304, 2011CB808405, 2013CB933503]
Electron-phonon couplings and charge transport properties of alpha-and gamma-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 alpha-and gamma-graphynes are predicted to be similar to 10(4) cm(2) V-1 s(-1) at room temperature. (C) 2014 AIP Publishing LLC.
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