Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, in-cluding 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 two-dimensional crystals, but also concerns the three-dimensional 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 nontrivial 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%.

Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials / Ponce, S; Royo, M; Stengel, M; Marzari, N; Gibertini, M. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 107:15(2023), pp. 155424-155453. [10.1103/PhysRevB.107.155424]

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

Gibertini, M
2023

Abstract

Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, in-cluding 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 two-dimensional crystals, but also concerns the three-dimensional 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 nontrivial 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%.
2023
107
15
155424
155453
Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials / Ponce, S; Royo, M; Stengel, M; Marzari, N; Gibertini, M. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 107:15(2023), pp. 155424-155453. [10.1103/PhysRevB.107.155424]
Ponce, S; Royo, M; Stengel, M; Marzari, N; Gibertini, M
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1306768
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