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First-principles predictions of Hall and drift mobilities in semiconductors by Ponce, Samuel; Macheda, Francesco; Margine, Elena Roxana; Marzari, Nicola; Bonini, Nicola; Giustino, Feliciano is a scholarly article available to read on EtoBox.

What is First-principles predictions of Hall and drift mobilities in semiconductors about?

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 t

Author

Ponce, Samuel; Macheda, Francesco; Margine, Elena Roxana; Marzari, Nicola; Bonini, Nicola; Giustino, Feliciano

Published

2021

Language

EN