Theory and Computation of Hall Scattering Factor in Graphene

Macheda, Francesco; Poncé, Samuel; Giustino, Feliciano; Bonini, Nicola

doi:10.1021/acs.nanolett.0c03874

Cited by 21 publications

(19 citation statements)

References 38 publications

(90 reference statements)

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“…This situation makes comparison with experiments difficult [Fig. 3(b)] as the reported carrier concentration usually does not take into account the Hall factor (we find r = 1.45 for n = 1.2 × 10 12 cm −3 , consistent with recent work [41]). As by definition n = r/(eR H ), carrier concentrations from Hall measurements are inaccurate unless the Hall factor is taken into account.…”

Section: Graphenesupporting

confidence: 83%

“…The resulting phonon-limited charge transport has been studied in various semiconductors and 2D materials in the framework of the BTE [31][32][33][34][35][36][37][38][39]. First-principles studies of magnetotransport have lagged behind-the only existing examples are two works by Macheda et al, who investigated an insulator (diamond) [40] and, very recently, the Hall factor in graphene [41] by solving the BTE in a magnetic field, as well as methods employing the Fermi surface topology to investigate magnetotransport [42]. However, first-principles calculations of magnetotransport in semiconductors are still missing and the MR in 2D materials has not yet been computed.…”

Section: Introductionmentioning

confidence: 99%

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Magnetotransport in semiconductors and two-dimensional materials from first principles

et al. 2021

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We demonstrate a first-principles method to study magnetotransport in materials by solving the Boltzmann transport equation (BTE) in the presence of an external magnetic field. Our approach employs ab initio electronphonon interactions and takes spin-orbit coupling into account. We apply our method to various semiconductors (Si and GaAs) and two-dimensional (2D) materials (graphene) as representative case studies. The magnetoresistance, Hall mobility, and Hall factor in Si and GaAs are in very good agreement with experiments. In graphene, our method predicts a large magnetoresistance, consistent with experiments. Analysis of the steady-state electron occupations in graphene shows the dominant role of optical phonon scattering and the breaking of the relaxation time approximation. Our paper provides a detailed understanding of the microscopic mechanisms governing magnetotransport coefficients, establishing the BTE in a magnetic field as a broadly applicable first-principles tool to investigate transport in semiconductors and 2D materials.

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Section: Graphenesupporting

confidence: 83%

Section: Introductionmentioning

confidence: 99%

Magnetotransport in semiconductors and two-dimensional materials from first principles

et al. 2021

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“…This situation makes comparison with experiment difficult [Fig. 3(b)] as the reported carrier concentration usually does not take into account the Hall factor (we find r = 1.45 for n = 1.2 • 10 12 cm −3 , consistent with recent work [41]). As by definition n = r(e R H ) −1 , carrier concentrations from Hall measurements are inaccurate unless the Hall factor is taken into account.…”

Section: Graphenesupporting

confidence: 83%

“…The resulting phonon-limited charge transport has been studied in various semiconductors and 2D materials in the framework of the BTE [31][32][33][34][35][36][37][38][39]. First-principles studies of magnetotransport have lagged behind − the only existing examples are two works by Macheda et al, who investigated an insulator (diamond) [40] and very recently the Hall factor in graphene [41], using a conjugate gradient method to solve the BTE with a magnetic field. However, first-principles calculations of magnetotransport in semiconductors are still missing and the MR in 2D materials has not yet been computed.…”

Section: Introductionmentioning

confidence: 99%

Magnetotransport in semiconductors and two-dimensional materials from first principles

Desai,

Zviazhynski,

Zhou

et al. 2021

Preprint

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We demonstrate a first-principles method to study magnetotransport in materials by solving the Boltzmann transport equation (BTE) in the presence of an external magnetic field. Our approach employs ab initio electron-phonon interactions and takes spin-orbit coupling into account. We apply our method to various semiconductors (Si and GaAs) and two-dimensional (2D) materials (graphene) as representative case studies. The magnetoresistance, Hall mobility and Hall factor in Si and GaAs are in very good agreement with experiments. In graphene, our method predicts a large magnetoresistance, consistent with experiments. Analysis of the steady-state electron occupations in graphene shows the dominant role of optical phonon scattering and the breaking of the relaxation time approximation. Our work provides a detailed understanding of the microscopic mechanisms governing magnetotransport coefficients, establishing the BTE in a magnetic field as a broadly applicable first-principles tool to investigate transport in semiconductors and 2D materials.

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“…Calculation of the direct current Hall coefficient has seen a resurgence of interest 17,[49][50][51] . Experimentally, Hall mobility measurements are more common than time-offlight measurements of drift mobilities due to their superior accuracy and simplicity.…”

Section: B Hall Mobilitymentioning

confidence: 99%

First-principles predictions of Hall and drift mobilities in semiconductors

Ponce,

Macheda,

Margine

et al. 2021

Preprint

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Carrier mobility is one of the defining properties of semiconductors. Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we present and analyse a comprehensive and efficient approach to compute the intrinsic, phonon-limited drift and Hall carrier mobilities of semiconductors, within the framework of the first-principles Boltzmann transport equation. The methodology exploits a novel approach for estimating quadrupole tensors and including them in the electron-phonon interactions, and capitalises on a rigorous and efficient procedure for numerical convergence. The accuracy reached in this work allows to assess common approximations, including the role of exchange and correlation functionals, spin-orbit coupling, pseudopotentials, Wannier interpolation, Brillouin-zone sampling, dipole and quadrupole corrections, and the relaxation-time approximation. A detailed analysis is showcased on ten prototypical semiconductors, namely diamond, silicon, GaAs, 3C-SiC, AlP, GaP, c-BN, AlAs, AlSb, and SrO. By comparing this extensive dataset with available experimental data, we explore the intrinsic nature of phonon-limited carrier transport and magnetotransport phenomena in these compounds. We find that the most accurate calculations predict Hall mobilities up to a factor of two larger than experimental data; this could point to promising experimental improvements in the samples quality, or to the limitations of density-function theory in predicting the carrier effective masses and overscreening the electron-phonon matrix elements. By setting tight standards for reliability and reproducibility, the present work aims to facilitate validation and verification of data and software towards predictive calculations of transport phenomena in semiconductors.

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Theory and Computation of Hall Scattering Factor in Graphene

Cited by 21 publications

References 38 publications

Magnetotransport in semiconductors and two-dimensional materials from first principles

Magnetotransport in semiconductors and two-dimensional materials from first principles

Magnetotransport in semiconductors and two-dimensional materials from first principles

First-principles predictions of Hall and drift mobilities in semiconductors

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