Electron-phonon couplings and charge carrier transport in two-dimensional carbon materials from firs

来源 :第十二届全国量子化学会议 | 被引量 : 0次 | 上传用户:wnt
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  A key factor in determining the intrinsic carrier mobility of a material is the electron-phonon(e-ph)coupling strength.The deformation potential(DP)theory usually be used to describe the e-phcoupling,but only the longitudinal-acoustic phonon without dispersion is considered.Recently,dueto the developed Wannier-Fourier interpolation method,computation of e-ph coupling with differentphonon modes for complex solid becomes possible on fine grids in the Brillouin zone for bothelectron and phonon states for large systems.In this work,the electron-phonon couplings andcharge transport properties of α-and γ-graphynes were investigated from first-principles calculationsby using the density-functional perturbation theory and Boltzmann transport equation.Wannierfunction-based interpolation techniques were applied to obtain the ultra-densedelectron-phononcoupling matrix elements throughout the Brillouin zone.We demonstrated that the intrinsicelectron-phonon scatterings in these two-dimensional carbon materials are dominated bylow-energy longitudinal-acoustic phonon scatterings over a wide range of temperatures.In contrast,the high-frequency optical phonons play appreciable roles at high temperatures,due to thesignificant coupling strength and increasing excitations of optical phonons.The electron mobilitiesof α-and γ-graphynes are predicted to be~104 cm2V-1s-1at room temperature.
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