First-principles predictions of Hall and drift mobilities in semiconductors

Nicola Bonini; Francesco MacHeda; Samuel Ponce'; Elena Roxana Margine; Nicola Marzari; Feliciano Giustino

doi:10.1103/PhysRevResearch.3.043022

First-principles predictions of Hall and drift mobilities in semiconductors

Nicola Bonini, Francesco MacHeda, Samuel Ponce', Elena Roxana Margine, Nicola Marzari, Feliciano Giustino

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Abstract

Carrier mobility is at the root of our understanding of electronic devices. We present a unified methodology for the parameter-free calculations of phonon-limited drift and Hall carrier mobilities in real materials within the framework of the Boltzmann transport equation. This approach enables accurate and parameter-free calculations of the intrinsic mobility and will find applications in the design of electronic devices under realistic conditions of strain and temperature. The methodology exploits a novel approach for incorporating the effect of long-range quadrupole fields in the electron-phonon scattering rates and capitalizes on a rigorous and efficient procedure for numerical convergence. The accuracy reached in this work allows us to assess the impact of common approximations employed in transport calculations, 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. We study diamond, silicon, GaAs, 3C-SiC, AlP, GaP, c-BN, AlAs, AlSb, and SrO, and find that our most accurate calculations predict Hall mobilities significantly larger than the experimental data in the case of SiC, AlAs, and GaP. We identify possible improvements to the theoretical and computational frameworks to reduce this discrepancy, and we argue that new experimental data are needed to perform a meaningful comparison, since almost all existing data are more than two decades old. 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.

Original language	English
Article number	043022
Journal	Physical Review Research
Volume	3
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevResearch.3.043022
Publication status	Published - Dec 2021

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title = "First-principles predictions of Hall and drift mobilities in semiconductors",

abstract = "Carrier mobility is at the root of our understanding of electronic devices. We present a unified methodology for the parameter-free calculations of phonon-limited drift and Hall carrier mobilities in real materials within the framework of the Boltzmann transport equation. This approach enables accurate and parameter-free calculations of the intrinsic mobility and will find applications in the design of electronic devices under realistic conditions of strain and temperature. The methodology exploits a novel approach for incorporating the effect of long-range quadrupole fields in the electron-phonon scattering rates and capitalizes on a rigorous and efficient procedure for numerical convergence. The accuracy reached in this work allows us to assess the impact of common approximations employed in transport calculations, 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. We study diamond, silicon, GaAs, 3C-SiC, AlP, GaP, c-BN, AlAs, AlSb, and SrO, and find that our most accurate calculations predict Hall mobilities significantly larger than the experimental data in the case of SiC, AlAs, and GaP. We identify possible improvements to the theoretical and computational frameworks to reduce this discrepancy, and we argue that new experimental data are needed to perform a meaningful comparison, since almost all existing data are more than two decades old. 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.",

author = "Nicola Bonini and Francesco MacHeda and Samuel Ponce' and Margine, {Elena Roxana} and Nicola Marzari and Feliciano Giustino",

note = "Funding Information: The authors would like to thank Carla Verdi, Xavier Gonze, Guillaume Brunin, Junfeng Qiao, Hyungjun Lee, Massimiliano Stengel, and Miquel Royo, for useful discussions. Computer time was provided by the PRACE-17 and PRACE-21 resources MareNostrum at BSC-CNS, and the Texas Advanced Computing Center (TACC) at the University of Texas at Austin. S.P. acknowledges support from the European Unions Horizon 2020 Research and Innovation Programme, under the Marie Sk{\l}odowska-Curie Grant Agreement SELPH2D No. 839217. F.M. and N.B. acknowledge the Cirrus UK National Tier-2 HPC Service at EPCC. E.R.M. acknowledges support from the National Science Foundation (Award No. OAC-1740263). N.M. acknowledges support from the Swiss National Science Foundation and the NCCR MARVEL. F.G.'s contribution to this work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award DE-SC0020129. Funding Information: Horizon 2020 National Science Foundation Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung U.S. Department of Energy Publisher Copyright: {\textcopyright} 2021 Published by the American Physical Society",

year = "2021",

month = dec,

doi = "10.1103/PhysRevResearch.3.043022",

language = "English",

volume = "3",

journal = "Physical Review Research",

issn = "2643-1564",

publisher = "American Physical Society (APS)",

number = "4",

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T1 - First-principles predictions of Hall and drift mobilities in semiconductors

AU - Bonini, Nicola

AU - MacHeda, Francesco

AU - Ponce', Samuel

AU - Margine, Elena Roxana

AU - Marzari, Nicola

AU - Giustino, Feliciano

N1 - Funding Information: The authors would like to thank Carla Verdi, Xavier Gonze, Guillaume Brunin, Junfeng Qiao, Hyungjun Lee, Massimiliano Stengel, and Miquel Royo, for useful discussions. Computer time was provided by the PRACE-17 and PRACE-21 resources MareNostrum at BSC-CNS, and the Texas Advanced Computing Center (TACC) at the University of Texas at Austin. S.P. acknowledges support from the European Unions Horizon 2020 Research and Innovation Programme, under the Marie Skłodowska-Curie Grant Agreement SELPH2D No. 839217. F.M. and N.B. acknowledge the Cirrus UK National Tier-2 HPC Service at EPCC. E.R.M. acknowledges support from the National Science Foundation (Award No. OAC-1740263). N.M. acknowledges support from the Swiss National Science Foundation and the NCCR MARVEL. F.G.'s contribution to this work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award DE-SC0020129. Funding Information: Horizon 2020 National Science Foundation Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung U.S. Department of Energy Publisher Copyright: © 2021 Published by the American Physical Society

PY - 2021/12

Y1 - 2021/12

N2 - Carrier mobility is at the root of our understanding of electronic devices. We present a unified methodology for the parameter-free calculations of phonon-limited drift and Hall carrier mobilities in real materials within the framework of the Boltzmann transport equation. This approach enables accurate and parameter-free calculations of the intrinsic mobility and will find applications in the design of electronic devices under realistic conditions of strain and temperature. The methodology exploits a novel approach for incorporating the effect of long-range quadrupole fields in the electron-phonon scattering rates and capitalizes on a rigorous and efficient procedure for numerical convergence. The accuracy reached in this work allows us to assess the impact of common approximations employed in transport calculations, 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. We study diamond, silicon, GaAs, 3C-SiC, AlP, GaP, c-BN, AlAs, AlSb, and SrO, and find that our most accurate calculations predict Hall mobilities significantly larger than the experimental data in the case of SiC, AlAs, and GaP. We identify possible improvements to the theoretical and computational frameworks to reduce this discrepancy, and we argue that new experimental data are needed to perform a meaningful comparison, since almost all existing data are more than two decades old. 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.

AB - Carrier mobility is at the root of our understanding of electronic devices. We present a unified methodology for the parameter-free calculations of phonon-limited drift and Hall carrier mobilities in real materials within the framework of the Boltzmann transport equation. This approach enables accurate and parameter-free calculations of the intrinsic mobility and will find applications in the design of electronic devices under realistic conditions of strain and temperature. The methodology exploits a novel approach for incorporating the effect of long-range quadrupole fields in the electron-phonon scattering rates and capitalizes on a rigorous and efficient procedure for numerical convergence. The accuracy reached in this work allows us to assess the impact of common approximations employed in transport calculations, 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. We study diamond, silicon, GaAs, 3C-SiC, AlP, GaP, c-BN, AlAs, AlSb, and SrO, and find that our most accurate calculations predict Hall mobilities significantly larger than the experimental data in the case of SiC, AlAs, and GaP. We identify possible improvements to the theoretical and computational frameworks to reduce this discrepancy, and we argue that new experimental data are needed to perform a meaningful comparison, since almost all existing data are more than two decades old. 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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U2 - 10.1103/PhysRevResearch.3.043022

DO - 10.1103/PhysRevResearch.3.043022

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JO - Physical Review Research

JF - Physical Review Research

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ER -

First-principles predictions of Hall and drift mobilities in semiconductors

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