2022
DOI: 10.1103/physrevmaterials.6.l010801
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First-principles ionized-impurity scattering and charge transport in doped materials

Abstract: 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 shortand long-range electron-defect (e-d) interactions on equal footing and allo… Show more

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Cited by 18 publications
(18 citation statements)
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“…Mobilities are then obtained by solving the ab initio Boltzmann transport equation (aiBTE) [26]. The first study of ionized-impurity scattering from first principles was reported by Restrepo and Pantelides [5], and more recent, state-of-the-art calculations have been reported by Lu and coworkers [14]. In this latter work, the authors find good agreement between calculated mobilities and experimental data for silicon.…”
Section: Introductionmentioning
confidence: 95%
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“…Mobilities are then obtained by solving the ab initio Boltzmann transport equation (aiBTE) [26]. The first study of ionized-impurity scattering from first principles was reported by Restrepo and Pantelides [5], and more recent, state-of-the-art calculations have been reported by Lu and coworkers [14]. In this latter work, the authors find good agreement between calculated mobilities and experimental data for silicon.…”
Section: Introductionmentioning
confidence: 95%
“…This approach was pursued in Refs. [5] and [14], but it carries the disadvantage that one needs to compute defect energetics prior to mobility calculations, and then perform rotational averages to account for the randomness of the impurity orientation. Our simpler approach is useful for systematic transport calculations when detailed knowledge of the atomic-scale structure of impurities is lacking, and can be made more accurate by incorporating dipole and quadrupole terms along the lines of Refs.…”
Section: Scattering Potential and Matrix Element For Single Impuritymentioning
confidence: 99%
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“…2D materials including graphene [14][15][16][17] and MoS 2 [9,[16][17][18][19], and others [1]. The approach continues to develop, with advances in the ab-initio description of two-phonon scattering [20], neutral and ionized impurity scattering [21,22], quadrupole interactions [23,24], and others [25,26].…”
Section: Introductionmentioning
confidence: 99%
“…In principle, a fully ab initio description of transport phenomena should take into account several different scattering channels due to the interaction with, e.g., phonons, electrons, crystalline defects, ionized impurities, and even grain-boundaries in the case of polycrystalline samples. In practice, most of the studies reported so far have focused on the contribution due to e-ph scattering, while other effects such as the scattering by ionized impurities have been introduced either in an indirect way via semi-empirical models [11,12] or via additional ab initio calculations [13][14][15]. At the level of the e-ph scattering, the predictive power of ab initio methods has recently been quantified by estimating the impact of various effects such as spin-orbit coupling or many-body corrections to the e-ph vertex or effective masses in the case of silicon [12].…”
mentioning
confidence: 99%