Role of light and heavy embedded nanoparticles on the thermal conductivity of SiGe alloys

Kundu, Anupam; Mingo, Natalio; Broido, David; Stewart, Derek A.

doi:10.1103/physrevb.84.125426

Cited by 137 publications

(123 citation statements)

References 28 publications

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“…This contrasts with other ab initio approaches [27,28,[30][31][32][33][34][35]37], which instead use relaxation time approximations (RTAs) to the PBE. In our formulation, this amounts to calculating k L 0 , in place of k L (see discussion below Eq.…”

Section: Resultsmentioning

confidence: 42%

“…As a result of the complexity of accurately representing this interaction theoretical descriptions of k(P) have frequently relied on the simple Leibfried and Schlömann model [23,24], which makes many approximations and also assumes that the temperature range considered is well above the Debye temperature, θ D . Over the past few years, quantitative first principles approaches have been developed to calculate the thermal conductivity of semiconductors and insulators [25][26][27][28][29][30][31][32][33][34][35][36][37][38], and some of these were directly applied to examine the k(P) for MgO [27,30,31].…”

Section: Introductionmentioning

confidence: 99%

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Thermal conductivity of diamond under extreme pressure: A first-principles study

2012

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Using a first principles approach based on density functional perturbation theory and an exact numerical solution to the phonon Boltzmann equation, we show that application of large compressive hydrostatic pressure dramatically increases the thermal conductivity of diamond.We connect this enhancement to the overall increased frequency scale with pressure, which makes acoustic velocities larger and reduces phonon-phonon scattering rates. Of particular importance is the often neglected fact that heat-carrying acoustic phonons are coupled through lattice anharmonicity to higher frequency optic modes. An increase in optic mode frequencies with pressure weakens this coupling and contributes to driving the diamond thermal conductivities to far larger values than in any material at ambient pressure and temperature. 63.20.kg, 71.15Mb 2

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Section: Resultsmentioning

confidence: 42%

Section: Introductionmentioning

confidence: 99%

Thermal conductivity of diamond under extreme pressure: A first-principles study

2012

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“…The second term is the Tamura harmonic mass disorder scattering rate, which is calculated by using perturbation theory: 11,14,15,[22][23][24][25]27 …”

Section: Methodsmentioning

confidence: 99%

“…As a result, the VCA still represents the most advanced theoretical understanding of phonon transport in alloys, and this has largely been justified by the instances in the literature, where good agreement between the VCA and experiments has been observed. [22][23][24][25]27,28 Unfortunately there are instances where the VCA fails, [29][30][31][32] even when adjustable parameters are used to fit the data to which it is compared. 30,31 It is also important to note that these failures are not only quantitative, [29][30][31][32] but also qualitative, 29,30,32 particularly with respect to describing TC vs. temperature.…”

Section: Introductionmentioning

confidence: 99%

Rethinking phonons: The issue of disorder

et al. 2017

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Current understanding of phonons treats them as plane waves/quasi-particles of atomic vibration that propagate and scatter. The problem is that conceptually, when any level of disorder is introduced, whether compositional or structural, the character of vibrational modes in solids changes, yet nearly all theoretical treatments continue to assume phonons are still waves. For example, the phonon contributions to alloy thermal conductivity (TC) rely on this assumption and are most often computed from the virtual crystal approximation (VCA). Good agreement is obtained in some cases, but there are many instances where it fails-both quantitatively and qualitatively. Here, we show that the conventional theory and understanding of phonons requires revision, because the critical assumption that all phonons/normal modes resemble plane waves with well-defined velocities is no longer valid when disorder is introduced. Here we show, surprisingly, that the character of phonons changes dramatically within the first few percent of impurity concentration, beyond which phonons more closely resemble the modes found in amorphous materials. We then utilize a different theory that can treat modes with any character and experimentally confirm its new insights.

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“…Using the Golden Rule, we can write the scattering rates of phonons due to the impurity scattering as [58]   energy of different substitutes in some host materials [61]. We will see that this method has been combined with the first-principles calculation to study the defect scattering of electrons and phonons.…”

Section: Impurity Scatteringmentioning

confidence: 99%

First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

Zhou

Liao

Chen

2016

Semicond. Sci. Technol.

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Transport properties of semiconductors are keys to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc.).Understanding of the transport details can lead to material designs with better performances. In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground state properties of materials (such as band structure and phonon dispersion) accurately. Accordingly, methods have been developed to calculate the transport properties based on an ab initio approach. In this review we focus on the thermal, electrical, and thermoelectric transport properties of semiconductors, which represent the basic transport characteristics of the two degrees of freedom in solids -electronic and lattice degrees of freedom.Starting from the coupled electron-phonon Boltzmann transport equations, we illustrate different scattering mechanisms that change the transport features and review the first-principles approaches that solve the transport equations. We then present the first-principles results on the thermal and electrical transport properties of semiconductors. The discussions are grouped based on different scattering mechanisms including phonon-phonon scattering, phonon scattering by equilibrium electrons, carrier scattering by equilibrium phonons, carrier scattering by polar optical phonons, scatterings due to impurities, alloying and doping, and phonon drag effect. We show how the first-principles methods allow one to investigate the transport properties with unprecedented details and also offer new insights to the electron and phonon transport. Current status of the simulation is mentioned when appropriate and some of the future directions are also discussed.

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Role of light and heavy embedded nanoparticles on the thermal conductivity of SiGe alloys

Cited by 137 publications

References 28 publications

Thermal conductivity of diamond under extreme pressure: A first-principles study

Thermal conductivity of diamond under extreme pressure: A first-principles study

Rethinking phonons: The issue of disorder

First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

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