The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS 2 by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the results illustrate that the out-of-plane acoustic phonon mode may play the dominant role unlike its close relative, graphene. The small energy of this phonon mode, originating from the weak sp 2 π bonding between Si atoms, contributes to the high scattering rate and significant degradation in electron transport. In MoS 2 , the longitudinal acoustic phonons show the strongest interaction with electrons. The key factor in this material appears to be the Q valleys located between the and K points in the first Brillouin zone as they introduce additional intervalley scattering. The analysis also reveals the potential impact of extrinsic screening by other carriers and/or adjacent materials. Finally, the effective deformation potential constants are extracted for all relevant intrinsic electron-phonon scattering processes in both materials.

The electron-phonon interaction in monolayer graphene is investigated using density-functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane phonon branches and must be considered simultaneously. Moreover, the calculated scattering rates suggest an acoustic-phonon contribution that is much weaker than previously thought, revealing an important role of optical phonons even at low energies. Accordingly it is predicted, in good agreement with a recent measurement, that the intrinsic mobility of graphene may be more than an order of magnitude larger than the already high values reported in suspended samples. DOI: 10.1103/PhysRevB.81.121412 PACS number͑s͒: 72.10.Di, 71.15.Mb, 72.80.Vp Graphene, a two-dimensional ͑2D͒ sheet of carbon atoms in a honeycomb lattice, continues to attract much attention due to its unique physical properties. Aside from a substantial academic interest resulting from the relativisticlike behavior of charge carriers, this material is considered very promising in device applications as it has an extremely high intrinsic mobility, even at room temperature. Although in realistic conditions ͑i.e., placed on a substrate͒ the mobility tends to decrease significantly due to the presence of additional scattering mechanisms at the interfaces, 1-3 much effort is currently being devoted to eliminate, or at least minimize, these effects which are detrimental to graphene transport characteristics. Therefore, it is crucial to develop an accurate knowledge of the electron-phonon scattering as it determines the ultimate limit of any electronic device performance. The strength of electron-phonon coupling is typically estimated using the deformation potential approximation ͑DPA͒; it has been applied for graphene by a number of authors. [4][5][6] When the corresponding deformation potential constant was estimated from the transport measurements, however, the results revealed a discrepancy that is too large to be ignored. 1,2,7 Moreover, a very recent observation of mobilities in excess of 10 7 cm 2 / V s at T Շ 50 K in the decoupled graphene 8 drastically departs from the conventionally accepted values, raising serious questions about the current understanding of the intrinsic transport characteristics of graphene. A detailed theoretical analysis of electron-phonon interaction beyond the DPA is clearly called for. In this work, we apply a first-principles approach based on density-functional theory ͑DFT͒ to calculate the electronphonon coupling strength in graphene. The obtained electron-scattering rates associated with all phonon modes are analyzed and the intrinsic resistivity and mobility of monolayer graphene are estimated as functions of temperature. The results clearly elucidate the role of different branches ͑particularly, the significance of optical phonons and intervalley scattering via acoustic phonons͒ as well as limitations of DPA. The obtained effective deformation potential constants suggest the possibil...

Density functional perturbation theory is used to analyze electron-phonon interaction in bilayer graphene. The results show that phonon scattering in bilayer graphene bears more resemblance with bulk graphite than monolayer graphene. In particular, electron-phonon scattering in the lowest conduction band is dominated by six lowest (acoustic and acoustic-like) phonon branches with only minor contributions from optical modes. The total scattering rate at low/moderate electron energies can be described by a simple two-phonon model in the deformation potential approximation with effective constants D ac ≈ 15 eV and D op ≈ 2.8 × 10 8 eV/cm for acoustic and optical phonons, respectively. With much enhanced acoustic phonon scattering, the low field mobility of bilayer graphene is expected to be significantly smaller than that of monolayer graphene.

Electron transport in bilayer graphene is studied by using a first-principles analysis and the Monte Carlo simulation under conditions relevant to potential applications. While the intrinsic properties are found to be much less desirable in bilayer than in monolayer graphene, with significantly reduced mobilities and saturation velocities, the calculation also reveals a dominant influence of extrinsic factors such as the substrate and impurities. Accordingly, the difference between two graphene forms is more muted in realistic settings, although the velocity-field characteristics remain substantially lower in the bilayer. When bilayer graphene is subject to an interlayer bias, the resulting changes in the energy dispersion lead to stronger electron scattering at the bottom of the conduction band. The mobility decreases significantly with the size of the generated band gap, whereas the saturation velocity remains largely unaffected.

This work considers the g-tensor anisotropy induced by the flexural thermal vibrations in onedimensional structures and its role in electron spin relaxation. In particular, the mechanism of spin-lattice relaxation via flexural modes is studied theoretically for localized and delocalized electronic states in semiconducting carbon nanotubes in the presence of magnetic field. The calculation of one-phonon spin-flip process predicts distinctive dependencies of the relaxation rate on temperature, magnetic field and nanotube diameter. Comparison with the spin relaxation caused by the hyperfine interaction clearly suggests the relative efficiency of the proposed mechanism at sufficiently high temperatures. Specifically, the longitudinal spin relaxation time in the semiconducting carbon nanotubes is estimated to be as short as 30 µs at room temperature.