Magnetotransport in semiconductors and two-dimensional materials from first principles

Desai, Dhruv C.; Zviazhynski, Bahdan; Zhou, Jin-Jian; Bernardi, Marco

doi:10.1103/physrevb.103.l161103

Cited by 25 publications

(14 citation statements)

References 57 publications

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“…Figure 4 shows a systematic comparison between the deformation potential computed via explicit DFPT calculations and the results of our Wannier interpolation including dipole, dipole-quadrupole and quadrupole corrections using Eq. (51). We note the sharp change in deformation potential occurring near the K point in diamond, and to a smaller extent in c-BN.…”

Section: Interpolation Of the Electron-phonon Matrix Elementsmentioning

confidence: 71%

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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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Section: Interpolation Of the Electron-phonon Matrix Elementsmentioning

confidence: 71%

“…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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“…We apply our method to silicon doped with phosphorous (P) or boron (B); we compute and analyze state-dependent relaxation times (RTs) for ionized-impurity scattering, and predict the doping and temperature dependence of the electron and hole mobilities in quantitative agreement with experiment. Our treatment of electron-charged defect interactions complements recent efforts to develop quantitative tools to study charge transport in real materials [6,8,[13][14][15][16][17].…”

mentioning

confidence: 84%

First-principles ionized-impurity scattering and charge transport in doped materials

Lu¹,

Zhou²,

Park³

et al. 2021

Preprint

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Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their understanding relies primarily on simplified models. Here we show an ab initio approach to compute the interactions between electrons and ionized impurities or other charged defects. It includes the short-and long-range electron-defect (e-d) interactions on equal footing, and allows for efficient interpolation of the e-d matrix elements. We combine the e-d and electron-phonon interactions in the Boltzmann transport equation to compute the carrier mobilities in doped silicon over a wide range of temperature and doping concentrations, spanning seamlessly the defect-and phonon-limited transport regimes. The individual contributions of the defect-and phonon-scattering mechanisms to the carrier relaxation times and mean-free paths are analyzed. Our method provides a powerful tool to study electronic interactions in doped materials. It broadens the scope of first-principles transport calculations, enabling studies of a wide range of doped semiconductors and oxides with application to electronics, energy and quantum technologies.

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“…These calculations combine electronic and phonon data from DFT with dielectric screening and e-ph interactions from density functional perturbation theory (DFPT) [25], providing a seamless workflow to model electrical transport. Recent developments enable calculations of transport in magnetic fields [41,42] and in the presence of polaron effects [43]. However, an ab initio approach for transport in high electric fields and velocity-field curves is still missing.…”

Section: Introductionmentioning

confidence: 99%

Ab initio electron dynamics in high electric fields: Accurate prediction of velocity-field curves

2021

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Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. Firstprinciples calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field electron dynamics remain elusive due to a lack of accurate and broadly applicable methods. Here, we develop an efficient approach to solve the real-time Boltzmann transport equation with both the electric field term and ab initio electron-phonon collisions. These simulations provide field-dependent electronic distributions in the time domain, allowing us to investigate both transient and steady-state transport in electric fields ranging from low to high (>10 kV/cm). The broad capabilities of our approach are shown by computing nonequilibrium electron occupations and velocity-field curves in Si, GaAs, and graphene, obtaining results in quantitative agreement with experiment. Our approach sheds light on microscopic details of transport in high electric fields, including the dominant scattering mechanisms and valley occupation dynamics. Our results demonstrate quantitatively accurate calculations of electron dynamics in low to high electric fields, with broad application to power and micro-electronics, optoelectronics, and sensing.

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Magnetotransport in semiconductors and two-dimensional materials from first principles

Cited by 25 publications

References 57 publications

First-principles predictions of Hall and drift mobilities in semiconductors

First-principles predictions of Hall and drift mobilities in semiconductors

First-principles ionized-impurity scattering and charge transport in doped materials

Ab initio electron dynamics in high electric fields: Accurate prediction of velocity-field curves

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