Thermoelectric properties of p-type PbTe-PbSe alloys

Kudman, I.

doi:10.1007/bf00550066

Cited by 42 publications

(29 citation statements)

References 2 publications

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“…4. It is seen this simple model provides an excellent prediction on the lattice thermal conductivity for PbTe 1-x Se x alloys and consistent with previously reported data 41,43 .…”

Section: Supplementary Information Researchsupporting

confidence: 91%

Convergence of electronic bands for high performance bulk thermoelectrics

Pei

Xiao-li

LaLonde

et al. 2011

Nature

3,654

2,870

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“…4. It is seen this simple model provides an excellent prediction on the lattice thermal conductivity for PbTe 1-x Se x alloys and consistent with previously reported data 41,43 .…”

Section: Supplementary Information Researchsupporting

confidence: 91%

Convergence of electronic bands for high performance bulk thermoelectrics

Pei

Xiao-li

LaLonde

et al. 2011

Nature

3,654

2,870

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“…For PbTeSe alloys, a VC-ALD study predicted a small thermal conductivity reduction compared to the perfect crystals. 22 Experimental results are limited for these alloys, 48,49 making it difficult to asses the validity of the VC-ALD approach for materials whose thermal conductivities approach the high-scatter limit.…”

Section: B Virtual Crystal Approximationmentioning

confidence: 99%

Predicting alloy vibrational mode properties using lattice dynamics calculations, molecular dynamics simulations, and the virtual crystal approximation

Larkin

McGaughey

2013

Journal of Applied Physics

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The virtual crystal (VC) approximation for mass disorder is evaluated by examining two model alloy systems: Lennard-Jones argon and Stillinger-Weber silicon. In both material systems, the perfect crystal is alloyed with a heavier mass species up to equal concentration. The analysis is performed using molecular dynamics simulations and lattice dynamics calculations. Mode frequencies and lifetimes are first calculated by treating the disorder explicitly and under the VC approximation, with differences found in the high-concentration alloys at high frequencies. Notably, the lifetimes of high-frequency modes are underpredicted using the VC approximation, a result we attribute to the neglect of higher-order terms in the model used to include point-defect scattering. The mode properties are then used to predict thermal conductivity under the VC approximation. For the Lennard-Jones alloys, where high-frequency modes make a significant contribution to thermal conductivity, the high-frequency lifetime underprediction leads to an underprediction of thermal conductivity compared to predictions from the Green-Kubo method, where no assumptions about the thermal transport are required. Based on observations of a minimum mode diffusivity, we propose a correction that brings the VC approximation thermal conductivities into better agreement with the Green-Kubo values. For the Stillinger-Weber alloys, where the thermal conductivity is dominated by low-frequency modes, the high-frequency lifetime underprediction does not affect the thermal conductivity prediction and reasonable agreement is found with the Green-Kubo values.

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“…Based on the limited experimental data on bulk PbSe-PbTe alloy [25], p-type PbSe-PbTe alloy [7,26], and PbSe-PbTe nanodot superlattice [27], the reduction is mild compared to Si-Ge alloys. The first principles calculation of the lattice thermal conductivity for PbSe-PbTe alloys over the whole composition range would allow us to better estimate the impacts of alloying.…”

Section: Introductionmentioning

confidence: 99%

Phonon conduction in PbSe, PbTe, and PbTe1−xSexfrom first-principles calculations

et al. 2012

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We apply first-principles calculations to lead selenide (PbSe) and lead telluride (PbTe) and their alloys (PbTe 1-x Se x ) which are potentially good thermoelectric materials, to investigate their phonon transport properties. By accurately reproducing the lattice thermal conductivity, we validate the approaches adopted in this work. We then compare and contrast PbSe and PbTe, evaluate the importance of the optical phonons to lattice thermal conductivity, and estimate the impacts of nanostructuring and alloying on further reducing the lattice thermal conductivity. The results indicate that: 1) the optical phonons are important not only because they directly comprise over 20% of the lattice thermal conductivity, but also because they provide strong scattering channels for acoustic phonons, which is crucial for the low thermal conductivity; 2) nanostructures of less than ~10 nm are needed to reduce the lattice thermal conductivity for pure PbSe and PbTe; 3) alloying should be a relatively effective way to reduce the lattice thermal conductivity.

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Thermoelectric properties of p-type PbTe-PbSe alloys

Cited by 42 publications

References 2 publications

Convergence of electronic bands for high performance bulk thermoelectrics

Convergence of electronic bands for high performance bulk thermoelectrics

Predicting alloy vibrational mode properties using lattice dynamics calculations, molecular dynamics simulations, and the virtual crystal approximation

Phonon conduction in PbSe, PbTe, and PbTe1−xSexfrom first-principles calculations

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