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

Maliyov, Ivan; Park, Jinsoo; Bernardi, Marco

doi:10.1103/physrevb.104.l100303

Cited by 13 publications

(12 citation statements)

References 81 publications

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“…We note that the recent work of Ref. [90] obtained the steady-state distribution by explicitly timestepping the BTE to steady state; here, we solve for the steady-state distribution directly using numerical linear algebra.…”

Section: Methodsmentioning

confidence: 99%

“…A recent calculation of electron mobility including higher-order terms in which electrons are sequentially scattered by two phonons has indicated that these processes are non-negligible [89]. For high-field transport, only recently has the ab initio framework been applied, with drift velocity curves calculated by explicitly time-stepping the Boltzmann equation to steady state [90] or in combination with Monte Carlo simulations [91]. The ab initio treatment of electronic noise at high fields is comparatively lacking, with a first-principles framework for electronic noise only recently reported but restricted to the warm electron regime [92].…”

Section: Introductionmentioning

confidence: 99%

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High-field transport and hot electron noise in GaAs from first principles: role of two-phonon scattering

Cheng,

Sun,

Sun

et al. 2022

Preprint

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High-field charge transport in semiconductors is of fundamental interest and practical importance. While the ab initio treatment of low-field transport is well-developed, the treatment of high-field transport is much less so, particularly for multi-phonon processes that are reported to be relevant in GaAs. Here, we report a calculation of the high-field transport properties and power spectral density (PSD) of hot electrons in GaAs from first principles including on-shell two-phonon (2ph) scattering. The on-shell 2ph scattering rates are found to qualitatively alter the high-field distribution function by increasing both the momentum and energy relaxation rates as well as contributing markedly to intervalley scattering. This finding reconciles a long-standing discrepancy regarding the strength of intervalley scattering in GaAs as inferred from transport and optical studies. The characteristic non-monotonic trend of PSD with electric field is not predicted at this level of theory, indicating that off-shell 2ph or other processes play a fundamental role in high-field transport. This observation highlights how ab initio calculations of PSD may be used as a stringent test of the electron-phonon interaction in semiconductors.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

High-field transport and hot electron noise in GaAs from first principles: role of two-phonon scattering

Cheng,

Sun,

Sun

et al. 2022

Preprint

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“…Recent works have extended this method to study high-field transport phenomena and noise [27][28][29]. High-field transport calculations offer a stricter test of the theory because band anisotropy, intervalley and interband scattering, and energy relaxation take on increased importance [30][31][32][33].…”

Section: Introductionmentioning

confidence: 99%

“…Additionally, the full solution to the BTE is necessary at high fields [27,67]. Recent methods for the ab-initio treatment of high-field transport [27][28][29] have not yet been applied to p-type semiconductors.…”

Section: Introductionmentioning

confidence: 99%

High-field charge transport and noise in p -Si from first principles

Catherall

Minnich

2023

Phys. Rev. B

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The parameter-free computation of charge transport properties of semiconductors is now routine owing to advances in the ab-initio description of the electron-phonon interaction. Many studies focus on the low-field regime in which the carrier temperature equals the lattice temperature and the current power spectral density (PSD) is proportional to the mobility. The calculation of high-field transport and noise properties offers a stricter test of the theory as these relations no longer hold, yet few such calculations have been reported. Here, we compute the high-field mobility and PSD of hot holes in silicon from first principles at temperatures of 77 and 300 K and electric fields up to 20 kV cm -1 along various crystallographic axes. We find that the calculations quantitatively reproduce experimental trends including the anisotropy and electric-field dependence of hole mobility and PSD. The experimentally observed rapid variation of energy relaxation time with electric field at cryogenic temperatures is also correctly predicted. However, as in low-field studies, absolute quantitative agreement is in general lacking, a discrepancy that has been attributed to inaccuracies in the calculated valence band structure. Our work highlights the use of high-field transport and noise properties as a rigorous test of the theory of electron-phonon interactions in semiconductors.

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“…Methodological developments continue to be reported, including an ab-initio treatment of two-phonon scattering [10] and the quadrupole electron-phonon interaction [14]. A recent work has extended these methods to magnetotransport [15], high-field transport [16], and transport and noise of warm and hot electrons in GaAs [17,18] and holes in Si [19].…”

mentioning

confidence: 99%

Two-phonon scattering in non-polar semiconductors: a first-principles study of warm electron transport in Si

Hatanpää¹,

Choi²,

Cheng³

et al. 2022

Preprint

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The ab-initio theory of charge transport in semiconductors typically employs the lowest-order perturbation theory in which electrons interact with one phonon (1ph). This theory is accepted to be adequate to explain the low-field mobility of non-polar semiconductors but has not been tested extensively beyond the low-field regime. Here, we report first-principles calculations of the electric field-dependence of the electron mobility of Si as described by the warm electron coefficient, β.Although the 1ph theory overestimates the low-field mobility by only around 20%, it overestimates β by over a factor of two over a range of temperatures and crystallographic axes. We show that the discrepancy in β is reconciled by inclusion of on-shell iterated 2-phonon (2ph) scattering processes, indicating that scattering from higher-order electron-phonon interactions is non-negligible even in non-polar semiconductors. Further, a ∼ 20% underestimate of the low-field mobility with 2ph scattering suggests that non-trivial cancellations may occur in the perturbative expansion of the electron-phonon interaction.

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

Cited by 13 publications

References 81 publications

High-field transport and hot electron noise in GaAs from first principles: role of two-phonon scattering

High-field transport and hot electron noise in GaAs from first principles: role of two-phonon scattering

High-field charge transport and noise in p -Si from first principles

Two-phonon scattering in non-polar semiconductors: a first-principles study of warm electron transport in Si

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