Magnetotransport phenomena in 
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-doped diamond from first principles

Macheda, Francesco; Bonini, Nicola

doi:10.1103/physrevb.98.201201

Cited by 41 publications

(40 citation statements)

References 55 publications

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“…The mobility of diamond has mostly been measured in boron-doped samples and room-temperature values range from 1,450 to 3,700 cm 2 /Vs [148,151,157,150,325,158]. In this case the calculations yielded 1,830 cm 2 /Vs [152] and 2,500 cm 2 /Vs [65]. We could not find reports of electron mobility in n-type diamond.…”

Section: High-throughput Calculations Of Carrier Mobilitiesmentioning

confidence: 89%

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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: High-throughput Calculations Of Carrier Mobilitiesmentioning

confidence: 89%

“…Inset: The corresponding Hall factor as a function of temperature; experimental data are from[158] ( ) and[159] ( ). Adapted from Ref [65]…”

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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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“…The theoretical data are in very good agreement with experiments, and the K-G formalism gives values that are very similar to the ones obtained with the BTE-CRT approach. The agreement between the exact and the approximate theoretical approaches is not novel (for instance, see the analysis done for simple semiconductors 39,40 ) and too surprising because, as we discussed above, a transport coefficient as the resistivity can be reproduced in a wide range of temperatures using the equilibrium band structure of the symmetric phase and a carrier relaxation time independent of temperature; the possibility to use a constant relaxation time τ justifies to a good extent the BTE-CRT approximation in which the Seebeck coefficient (as well as the Lorenz number discussed below) turns out to be independent of τ . It is important to notice that the values of the Seebeck coefficient are appreciably high in this pristine system.…”

Section: Thermoelectric Transport Coefficientsmentioning

confidence: 96%

First-principles study of electronic transport and structural properties of Cu12Sb4S13 in its high-temperature phase

Paola

Macheda

Laricchia

et al. 2020

Phys. Rev. Research

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We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu12Sb4S13, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered arrangement of S-vacancies in a semiconducting fematinite-like structure (Cu3SbS4). Our calculations confirm that the S-vacancies are the natural doping mechanism in this thermoelectric compound and reveal a similar local chemical environment around crystallographically inequivalent Cu atoms, shedding light on the debate on XPS measurements in this compound. To access the electrical transport properties as a function of temperature we use the Kubo-Greenwood formula applied to snapshots of first-principles molecular dynamics simulations. This approach is essential to effectively account for the interaction between electrons and lattice vibrations in such a complex crystal structure where a strong anharmonicity plays a key role in stabilising the high-temperature phase. Our results show that the Seebeck coefficient is in good agreement with experiments and the phonon-limited electrical resistivity displays a temperature trend that compares well with a wide range of experimental data. The predicted lower bound for the resistivity turns out to be remarkably low for a pristine mineral in the Cu-Sb-S system but not too far from the lowest experimental data reported in literature. The Lorenz number turns out to be substantially lower than what expected from the free-electron value in the Wiedemann-Franz law, thus providing an accurate way to estimate the electronic and lattice contributions to the thermal conductivity in experiments, of great significance in this very low thermal conductivity crystalline material.

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“…through the linear response ∂ E β f nk of the electronic occupation function f nk to the electric field E and where V uc is the unit cell volume, Ω BZ the first Brillouin zone volume and, n c = (1/V uc ) n (d 3 k/Ω BZ )f nk is the carrier concentration. We solve the linearized Boltzmann transport equation (BTE) [63][64][65]:…”

Section: Carrier Mobilitymentioning

confidence: 99%

Structural, electronic, elastic, power, and transport properties ofβ−Ga2O3from first principles

Poncé

Giustino

2020

Phys. Rev. Research

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We investigate the structural, electronic, vibrational, power and transport properties of the β allotrope of Ga2O3 from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering, in agreement with experiment. We use the Boltzmann transport equation to compute the intrinsic electron and hole drift mobility and obtain a room temperature values of 258 cm 2 /Vs and 1.2 cm 2 /Vs, respectively as well as 6300 cm 2 /Vs and 13 cm 2 /Vs at 100 K. Through a spectral decomposition of the scattering contribution to the inverse mobility, we find that multiple longitudinal optical modes of Bu symmetry are responsible for the electron mobility of β-Ga2O3 but that many acoustic modes also contributes, making it essential to include all scattering processes in the calculations. Using the von Hippel low energy criterion we computed the breakdown field to be 5.8 MV/cm at room temperature yielding a Baliga's figure of merit of 1250 with respect to silicon, ideal for high-power electronics. This work presents a general framework to predictively investigate novel high-power electronic materials.

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Magnetotransport phenomena in p -doped diamond from first principles

Cited by 41 publications

References 55 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

First-principles study of electronic transport and structural properties of Cu12Sb4S13 in its high-temperature phase

Structural, electronic, elastic, power, and transport properties ofβ−Ga2O3from first principles

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