Phonon-limited electron mobility in graphene calculated using tight-binding Bloch waves

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[1] Sule, N.
[2] Knezevic, I.
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Sule, N. (sule@wisc.edu) | 1600年 / American Institute of Physics Inc.卷 / 112期
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We present a calculation of the electron-phonon scattering rates in ideal monolayer graphene using the third-nearest-neighbor (3NN) tight-binding (TB) electronic Bloch wave functions formed by the analytical carbon 2pz orbitals with an effective nuclear charge of Zeff=4.14. With these wave functions; the band structure is also represented very accurately over the entire Brillouin zone. By fitting the rates calculated using the TB Bloch wave functions to those calculated by density functional theory (DFT); we extract the bare acoustic and optical deformation potential constants; which do not include the effect of the wave function overlap or substrate; to be Dac=12 eV and Dop=5 × 109 eV/cm; respectively. The phonon-limited electron mobility based on these rates is calculated within the relaxation-time approximation and presented for various doping densities and temperatures; with representative values being of order 107 cm 2/Vs (50 K) and 106 cm2/Vs (300 K) at the carrier density of 1012cm-2. The electron mobility values are in good agreement with those reported by DFT and exceed the experimentally obtained values; where the substrate plays an important role. We discuss the utility of the 3NN TB approximation for transport calculations in graphene-based nanostructures. © 2012 American Institute of Physics;
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