Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors

Poncé, Samuel; Margine, E. R.; Giustino, Feliciano

doi:10.1103/physrevb.97.121201

Cited by 290 publications

(373 citation statements)

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“…As the total decay rate is also equal to twice the negative imaginary part of the retarded electron self-energy, this approximation has been referred to as the self-energy relaxation time approximation (SERTA) [55]. Similar to the case of the MRTA, the linear response coefficients in the SERTA are given by…”

Section: Approximations To the Boltzmann Equationmentioning

confidence: 99%

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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: Approximations To the Boltzmann Equationmentioning

confidence: 99%

“…8. Finally, these ab initio calculations [55,140] revealed that acoustic-phonon scattering in silicon is much more important than previously thought [141].…”

Section: 11mentioning

confidence: 99%

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

et al. 2020

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“…In the self-energy relaxation time approximation (SERTA) 64 , the electron carrier mobility takes the simple form…”

Section: Methodsmentioning

confidence: 99%

Large thermoelectric power factor of high-mobility transition-metal dichalcogenides with 1T″ phase

Wan

Ren

et al. 2020

Phys. Rev. Research

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The experimental studies about monolayer transition metal dichalcogenides in the recent year reveal this kind of compounds have many metastable phases with unique physical properties, not just 1H phases. Here, we focus on the 1T phase and systematically investigate the electronic structures and transport properties of MX2 (M=Mo, W; X=S, Se, Te) using the first-principles calculations with Boltzmann transport theory. And among them, only three molybdenum compounds has small direct bandgap at K point, which derive from the distortion of octahedral-coordination [MoX6]. For these three cases, hole carrier mobility of MoSe2 is estimated as 690 cm 2 /Vs at room temperature, far more high than that of other two MoX2. For the reason, the combination of the modest carrier effective mass and weak electron-phonon coupling lead to the outstanding transport performance of MoSe2. The Seebeck coefficient of MoSe2 is also evaluated as high as ∼ 300 µV/K at room temperature. Due to the temperature dependent mobility of T −1.9 and higher Seebeck coefficient at low temperature, it is found that MoSe2 has a large thermoelectric power factor around 6 10 −3 W/mK 2 in the low to intermediate temperature range. The present results suggests 1T MoSe2 maybe a excellent candidate for thermoelectric material.As is well-known, prevalent TE materials are heavilydoped small-bandgap semiconductors [60][61][62] , which can hold the balance between high Seebeck coefficient of semiconductor and high electrical conductivity of metals. Therefore, in the present work, we focus on the 1T phase of transitionmetal dichalcogenides with small bandgap, such as 0.1 eV in arXiv:1907.12037v2 [cond-mat.mtrl-sci]

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“…Parameters: 21 × 21 k points (135 × 135 k for the pristine DOS), 60 bands, and η = 5 meV (20 meV in the bands).are no bound states in the bands), but a dense k-point grid(135 × 135) in order to sample the constant-energy surface on which the quasiparticle scattering takes place. In the case of graphene, quasibound resonant states are inherent to the Dirac cone dispersion, and hence both the the resonant state and the scattering rate can be calculated with a dense k-point sampling including only a few bands.With the above-mentioned number of bands and kpoint samplings, the dimension M of the matrices in Eqs (43). becomes M = N b × N k ∼ 20.000-50.000.…”

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confidence: 99%

Atomistic T -matrix theory of disordered two-dimensional materials: Bound states, spectral properties, quasiparticle scattering, and transport

Kaasbjerg

2020

Phys. Rev. B

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In this work, we present an atomistic first-principles framework for modeling the low-temperature electronic and transport properties of disordered two-dimensional (2D) materials with randomly distributed point defects (impurities). The method is based on the T -matrix formalism in combination with realistic density-functional theory (DFT) descriptions of the defects and their scattering matrix elements. From the T -matrix approximations to the disorder-averaged Green's function (GF) and the collision integral in the Boltzmann transport equation, the method allows calculations of, e.g., the density of states (DOS) including contributions from bound defect states, the quasiparticle spectrum and the spectral linewidth (scattering rate), and the conductivity/mobility of disordered 2D materials. We demonstrate the method by examining these quantities in monolayers of the archetypal 2D materials graphene and transition metal dichalcogenides (TMDs) contaminated with vacancy defects and substitutional impurity atoms. By comparing the Born and T -matrix approximations, we also demonstrate a strong breakdown of the Born approximation for defects in 2D materials manifested in a pronounced renormalization of, e.g., the scattering rate by the higherorder T -matrix method. As the T -matrix approximation is essentially exact for dilute disorder, i.e., low defect concentrations (c dis 1) or density (n dis A −1 cell where A cell is the unit cell area), our first-principles method provides an excellent framework for modeling the properties of disordered 2D materials with defect concentrations relevant for devices. arXiv:1911.00530v1 [cond-mat.mes-hall] 1 Nov 2019

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Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors

Cited by 290 publications

References 65 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

Large thermoelectric power factor of high-mobility transition-metal dichalcogenides with 1T″ phase

Atomistic T -matrix theory of disordered two-dimensional materials: Bound states, spectral properties, quasiparticle scattering, and transport

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