Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional and bulk materials

Abstract

Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent conductors. At most operating temperatures, charge transport is hindered by scattering of carriers by lattice vibrations. Assessing the intrinsic phonon-limited carrier mobility is thus of paramount importance to identify promising candidates for next-generation devices. Here we provide a framework to efficiently compute the drift and Hall carrier mobility of two-dimensional materials through the Boltzmann transport equation by relying on a Fourier-Wannier interpolation. Building on a recent formulation of long-range contributions to dynamical matrices and phonon dispersions [Phys. Rev. X 11, 041027 (2021)], we extend the approach to electron-phonon coupling including the effect of dynamical dipoles and quadrupoles. We identify an unprecedented contribution associated with the Berry connection that is crucial to preserve the Wannier-gauge covariance of the theory. This contribution is not specific to 2D crystals, but also concerns the 3D case, as we demonstrate via an application to bulk SrO. We showcase our method on a wide selection of relevant monolayers ranging from SnS2 to MoS2, graphene, BN, InSe, and phosphorene. We also discover a non-trivial temperature evolution of the Hall hole mobility in InSe whereby the mobility increases with temperature above 150 K due to the mexican-hat electronic structure of the InSe valence bands. Overall, we find that dynamical quadrupoles are essential and can impact the carrier mobility in excess of 75%.

31 pages and 16 figures

References in corpus (33)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Ultrahigh electron mobility in suspended graphene
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Valley polarization in MoS2 monolayers by optical pumping
• Suspended Graphene: a bridge to the Dirac point
• High Electron Mobility, Quantum Hall Effect and Anomalous Optical Response in Atomically Thin InSe
• Colloquium: The transport properties of graphene: An introduction
• Controlling electron-phonon interactions in graphene at ultra high carrier densities
• Two dimensional semiconductors with possible high room temperature mobility
• Towards Intrinsic Charge Transport in Monolayer Molybdenum Disulfide by Defect and Interface Engineering
• Efficient calculation of carrier scattering rates from first principles
• Van der Waals heterostructures for spintronics and opto-spintronics
• Limits on electron quality in suspended graphene due to flexural phonons
• Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations
• Ab initio study of electron-phonon interaction in phosphorene
• Ab initio Electron Mobility and Polar Phonon Scattering in GaAs
• Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
• High performance Wannier interpolation of Berry curvature and related quantities: WannierBerri code
• Phonon-limited resistivity of graphene by first-principle calculations: electron-phonon interactions, strain-induced gauge field and Boltzmann equation
• First-principles predictions of Hall and drift mobilities in semiconductors
• Why Two-Dimensional Semiconductors Generally Have Low Electron Mobility
• Discovering and Understanding 2D Semiconductors with High Intrinsic Carrier Mobility at Room Temperature
• Structural, electronic, elastic, power and transport properties of $\beta$-Ga${}_2$O${}_3$ from first-principles
• Electron-phonon scattering and thermoelectric transport in $p$-type PbTe from first principles
• First-principles theory of spatial dispersion: Dynamical quadrupoles and flexoelectricity
• Coupled transport of phonons and carriers in semiconductors: A case study of n-doped GaAs
• Accurate prediction of Hall mobilities in two-dimensional materials through gauge-covariant quadrupolar contributions
• Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
• Assessing the quality of relaxation-time approximations with fully-automated computations of phonon-limited mobilities
• Phonon-limited Mobility of 2D Semiconductors: Quadrupole Scattering and Free-carrier Screening
• Ab initio dipolar electron-phonon interactions in two-dimensional materials
• Type-controlled Nanodevices Based on Encapsulated Few-layer Black Phosphorus for Quantum Transport
• Profiling novel high-conductivity 2D semiconductors

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• Screening Induced Crossover between Phonon- and Plasmon-Mediated Pairing in Layered Superconductors
• Nonperturbative self-consistent electron-phonon spectral functions and transport
• Ab-initio Van der Waals electrodynamics: polaritons and electron scattering from plasmons and phonons in BN-capped graphene
• Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
• Variational first-principles approach to self-trapped polarons
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions
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• Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors