First-principles calculation of carrier-phonon scattering in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>n</mml:mi></mml:math>-type<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Si</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mtext>Ge</mml:mtext></mml:mrow><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math>alloys

Murphy-Armando, Felipe; Fahy, Stephen

doi:10.1103/physrevb.78.035202

Cited by 68 publications

(37 citation statements)

References 33 publications

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“…21,22 In SiGe, the conduction-band deformation potentials and alloy composition dependence have been shown to be in excellent agreement with experiment. 10,11 Indeed, this is the basis for using the DFT approach to calculate the carrier scattering, where it is the difference between the perturbed and unperturbed band states and energies that we are concerned with.…”

Section: -3mentioning

confidence: 99%

“…10,11 The aims of this work are threefold: (1) given the large difference in covalent radii and electronegativity between C and Si, we might speculate that C would produce a localized state, resonant with the conduction band in analogy to nitrogen in III-V materials such as GaInAs. 12 If this proved to be the case, we might expect very strong alloy scattering much as we do in the dilute nitrides.…”

Section: Introductionmentioning

confidence: 99%

“…10,11. In this paper, we extend the method by introducing a q-point interpolation scheme to overcome the problem of the arbitrary zero of the potential (discussed in detail in Sec.…”

Section: Introductionmentioning

confidence: 99%

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First-principles investigation of the alloy scattering potential in dilute Si1−xCx

Vaughan¹,

Murphy-Armando²,

Fahy

2012

Phys. Rev. B

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Section: -3mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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First-principles investigation of the alloy scattering potential in dilute Si1−xCx

Vaughan¹,

Murphy-Armando²,

Fahy

2012

Phys. Rev. B

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“…31 As studies on the influence of the inter-valley scattering on TE performance are scarce, no practical criterion has been proposed so far to determine if a certain TE material with multi-valley band structure would suffer from inter-valley scattering. To our knowledge, optimistic view could be normally held that such influence, detrimental though it is, is not significantly influential for multi-valley TE materials, as seen from the study on 32,33 SiGe alloys, 34 and other good TE materials. [35][36][37] Interested readers can refer to these works 31,38 for more detailed discussions on inter-valley scattering.…”

Section: Valley Degeneracymentioning

confidence: 99%

Valleytronics in thermoelectric materials

et al. 2018

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The central theme of valleytronics lies in the manipulation of valley degree of freedom for certain materials to fulfill specific application needs. While thermoelectric (TE) materials rely on carriers as working medium to absorb heat and generate power, their performance is intrinsically constrained by the energy valleys to which the carriers reside. Therefore, valleytronics can be extended to the TE field to include strategies for enhancing TE performance by engineering band structures. This review focuses on the recent progress in TE materials from the perspective of valleytronics, which includes three valley parameters (valley degeneracy, valley distortion, and valley anisotropy) and their influencing factors. The underlying physical mechanisms are discussed and related strategies that enable effective tuning of valley structures for better TE performance are presented and highlighted. It is shown that valleytronics could be a powerful tool in searching for promising TE materials, understanding complex mechanisms of carrier transport, and optimizing TE performance.npj Quantum Materials (2018) 3:9 ; doi:10.1038/s41535-018-0083-6 INTRODUCTIONThe demand for renewable energy harvesting has been growing because of the limited fossil fuels and increasing worldwide energy consumption. Thermoelectric (TE) materials, which have the capability of converting heat directly into electricity under a temperature gradient, have been regarded as an alternative option to alleviate energy shortage.1 Though TE devices have already been applied in deep space exploration and solid state cooling, 2,3 the relatively low energy conversion efficiency limits their wide commercialization, 4 which is mainly constrained by the performance of TE materials as characterized by the dimensionless figure of merit, zT = α 2 σT/(κ e + κ L ), where α is the Seebeck coefficient, σ is the electrical conductivity, κ e and κ L are, respectively, the electronic and lattice contributions to the total thermal conductivity κ, and T is the absolute temperature.5 Since all three physical properties (α, σ, and κ) are carrier concentration dependent, zT could reach its maximum value at an optimized carrier concentration. zT max is determined by a combination of intrinsic physical parameters as well as the temperature, all of which integrated into a term called the TE quality factor, B. Higher quality factor B leads to higher zT max at a fixed temperature. With a single parabolic band model in the nondegenerate limit, B could be expressed as:

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“…A few articles have been published in this direction, which solve the Boltzmann transport equation [12], and aim at computing all the scattering rates ab initio (e.g., Ref. [13] for SiGe, and Refs. [14,15] or [16] for mobility or of Si, respectively).…”

Section: Introductionmentioning

confidence: 99%

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

et al. 2011

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Several thousand compounds from the Inorganic Crystal Structure Database have been considered as nanograined, sintered-powder thermoelectrics with the high-throughput ab-initio AFLOW framework. Regression analysis unveils that the power factor is positively correlated with both the electronic band gap and the carrier effective mass, and that the probability of having large thermoelectric power factors increases with the increasing number of atoms per primitive cell. Avenues for further investigation are revealed by this work. These avenues include the role of experimental and theoretical databases in the development of novel materials.

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First-principles calculation of carrier-phonon scattering inn-typeSi1−xGexalloys

Cited by 68 publications

References 33 publications

First-principles investigation of the alloy scattering potential in dilute Si1−xCx

First-principles investigation of the alloy scattering potential in dilute Si1−xCx

Valleytronics in thermoelectric materials

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

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