Phonon-limited low-field mobility in silicon: Quantum transport vs. linearized Boltzmann Transport Equation

Rhyner, Reto; Luisier, Mathieu

doi:10.1063/1.4845515

Cited by 25 publications

(18 citation statements)

References 33 publications

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“…Silicene Phosphorene MoS 2 InSe Luisier [134] yielded room-temperature mobilities of 1550 cm 2 /Vs and 640 cm 2 /Vs for electrons and holes, respectively, which overestimate the experimental data. In their work, the discrepancy between BTE and experiment was attributed to the limitations of Fermi's golden rule in the calculation of the scattering rates.…”

Section: 11mentioning

confidence: 68%

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

et al. 2020

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One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electron and hole mobilities. Over the last decades, our understanding of carrier mobilities has largely been shaped by experimental investigations and empirical models. Recently, advances in electronic structure methods for real materials have made it possible to study these properties with predictive accuracy and without resorting to empirical parameters. These new developments are unlocking exciting new opportunities, from exploring carrier transport in quantum matter to in silico designing new semiconductors with tailored transport properties. In this article, we review the most recent developments in the area of ab initio calculations of carrier mobilities of semiconductors. Our aim is threefold: to make this rapidly-growing research area accessible to a broad community of condensed-matter theorists and materials scientists; to identify key challenges that need to be addressed in order to increase the predictive power of these methods; and to identify new opportunities for increasing the impact of these computational methods on the science and technology of advanced materials. The review is organized in three parts. In the first part, we offer a brief historical overview of approaches to the calculation of carrier mobilities, and we establish the conceptual framework underlying modern ab initio approaches. We summarize the Boltzmann theory of carrier transport and we discuss its scope of applicability, merits, and limitations in the broader context of many-body Green's function approaches. We discuss recent implementations of the Boltzmann formalism within the context of density functional theory and many-body perturbation theory calculations, placing an emphasis on the key computational challenges and suggested solutions. In the second part of the article, we review applications of these methods to materials of current interest, from three-dimensional semiconductors to layered and two-dimensional materials.In particular, we discuss in detail recent investigations of classic materials such as silicon, diamond, gallium arsenide, gallium nitride, gallium oxide, and lead halide perovskites as well as lowdimensional semiconductors such as graphene, silicene, phosphorene, molybdenum disulfide, and indium selenide. We also review recent efforts toward highthroughput calculations of carrier transport. In the last part, we identify important classes of materials for which an ab initio study of carrier mobilities arXiv:1908.01733v1 [cond-mat.mtrl-sci] 5 Aug 2019First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional mate is warranted. We discuss the extension of the methodology to study topological quantum matter and materials for spintronics and we comment on the possibility of incorporating Berry-phase effects ...

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Section: 11mentioning

confidence: 68%

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

et al. 2020

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“…(8) connects the electron and phonon populations and is treated as a perturbation that is cast into the electron-phonon ( ) and phonon-electron ( ) scattering self-energies. The presence of lattice vibrations where atoms oscillate around their equilibrium position R 0 m → R m (t) = R 0 m + u m (t) with the displacement vector u m (t) induces the electron-phonon interactions [30,31]. To account for the atom oscillations the tight-binding Hamiltonian matrix H nm is expanded in a Taylor series around the equilibrium bond vector (R 0 n − R 0 m ) to the lowest order in the oscillations u n (t) − u m (t):…”

Section: Electrothermal Couplingmentioning

confidence: 99%

Atomistic modeling of coupled electron-phonon transport in nanowire transistors

Rhyner

Luisier

2014

Phys. Rev. B

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Self-heating effects are investigated in ultrascaled gate-all-around silicon nanowire field-effect transistors (NWFETs) using a full-band and atomistic quantum transport simulator where electron and phonon transport are fully coupled. The nonequilibrium Green's function formalism is used for that purpose, within a nearest-neighbor sp 3 d 5 s * tight-binding basis for electrons and a modified valence-force-field model for phonons. Electron-phonon and phonon-electron interactions are taken into account through specific scattering self-energies treated in the self-consistent Born approximation. The electron and phonon systems are driven out of equilibrium; energy is exchanged between them while the total energy current remains conserved. This gives rise to local variations of the lattice temperature and the formation of hot spots. The resulting self-heating effects strongly increase the electron-phonon scattering strength and lead to a significant reduction of the ON-current in the considered ultrascaled Si NWFET with a diameter of 3 nm and a length of 45 nm. At the same time, the lattice temperature exhibits a maximum close to the drain contact of the transistor.

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“…The effect of electron scattering with acoustic and optical phonons in NEGF is modeled by including a self-energy on the diagonal elements of the Hamiltonian. This approximation has been shown to be quantitatively valid for many systems, 28 such as electrons in silicon, 29 transport in carbon nanotubes, 30 and many more, and captures all essential scattering physics. The convergence criteria for the ensuing self-consistent calculation were chosen to be current conservation.…”

Section: Approachmentioning

confidence: 99%

The influence of non-idealities on the thermoelectric power factor of nanostructured superlattices

Thesberg

Pourfath

Kosina

et al. 2015

Journal of Applied Physics

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Cross-plane superlattices composed of nanoscale layers of alternating potential wells and barriers have attracted great attention for their potential to provide thermoelectric power factor improvements and higher ZT figure of merit. Previous theoretical works have shown that the presence of optimized potential barriers could provide improvements to the Seebeck coefficient through carrier energy filtering, which improves the power factor by up to 40%. However, experimental corroboration of this prediction has been extremely scant. In this work, we employ quantum mechanical electronic transport simulations to outline the detrimental effects of random variation, imperfections, and non-optimal barrier shapes in a superlattice geometry on these predicted power factor improvements. Thus, we aim to assess either the robustness or the fragility of these theoretical gains in the face of the types of variation one would find in real material systems. We show that these power factor improvements are relatively robust against: overly thick barriers, diffusion of barriers into the body of the wells, and random fluctuations in barrier spacing and width. However, notably, we discover that extremely thin barriers and random fluctuation in barrier heights by as little as 10% is sufficient to entirely destroy any power factor benefits of the optimized geometry. Our results could provide performance optimization routes for nanostructured thermoelectrics and elucidate the reasons why significant power factor improvements are not commonly realized in superlattices, despite theoretical predictions. V C 2015 AIP Publishing LLC.

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Phonon-limited low-field mobility in silicon: Quantum transport vs. linearized Boltzmann Transport Equation

Cited by 25 publications

References 33 publications

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Atomistic modeling of coupled electron-phonon transport in nanowire transistors

The influence of non-idealities on the thermoelectric power factor of nanostructured superlattices

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