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

Journal of Chemical Physics - Tập 141 Số 3 - 2014
Jinyang Xi1, Dong Wang1, Yuanping Yi2, Zhigang Shuai1
1Tsinghua University 1 MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, , 100084 Beijing, People's Republic of China
2Chinese Academy of Sciences 2 CAS Key Laboratory of Organic Solids, Institute of Chemistry, , 100190 Beijing, People's Republic of China

Tóm tắt

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 ∼104 cm2 V−1 s−1 at room temperature.

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Journal of Chemical Physics

Tập 141 Số 3

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