Ab initio phonon dispersions for PbTe

An, Jing; Subedi, Alaska; Singh, David J.

doi:10.1016/j.ssc.2008.09.027

Cited by 96 publications

(91 citation statements)

References 29 publications

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“…Bi 2 Te 3 , Bi and Sb also have increasing Grüneisen parameters as the zone center is approached, but the magnitude is not as large as in IV-VI materials. The strong anharmonic TO modes in IV-VI materials lead to their low lattice thermal conductivities and this was predicted and experimentally observed [30][31][32][33][34] . In Fig.…”

Section: Resultsmentioning

confidence: 62%

Resonant bonding leads to low lattice thermal conductivity

et al. 2014

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Understanding the lattice dynamics and low thermal conductivities of IV-VI, V 2 -VI 3 and V materials is critical to the development of better thermoelectric and phase-change materials. Here we provide a link between chemical bonding and low thermal conductivity. Our first-principles calculations reveal that long-ranged interaction along the /100S direction of the rocksalt structure exist in lead chalcogenides, SnTe, Bi 2 Te 3 , Bi and Sb due to the resonant bonding that is common to all of them. This long-ranged interaction in lead chalcogenides and SnTe cause optical phonon softening, strong anharmonic scattering and large phase space for three-phonon scattering processes, which explain why rocksalt IV-VI compounds have much lower thermal conductivities than zincblende III-V compounds. The new insights on the relationship between resonant bonding and low thermal conductivity will help in the development of better thermoelectric and phase change materials.

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Section: Resultsmentioning

confidence: 62%

Resonant bonding leads to low lattice thermal conductivity

et al. 2014

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“…As found in previous studies, the TO mode at the Gamma point is soft and directly relates to the ferroelectric ground state [58,59]. The ferroelectric mode is difficult to calculate accurately due to its strong tempearture and volume dependences, and different pseudopotentials and lattice constants lead to different frequencies [58][59][60].…”

Section: A Comparison With Experimental Resultsmentioning

confidence: 64%

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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“…86,96 In addition, as revealed by the recent ab initio third-order interatomic force constant (IFC) calculations, a large scattering channel, analogue to the electronic DOS in the carrier scatterings (equation (7)), can serve as another approach to obtain a strong PPI. 97 Binary chalcogenide compounds have served as a target of many theoretical studies aimed at the understanding of their low κ L s. 24,98-102 An et al 98 and Zhang et al 100 revealed that the very soft transverse optic phonon at Γ point in PbTe, responsible for the low κ L of the compound, is caused by the near ferroelectricity and the partially covalent character of Pb-Te bond. The covalent character was further highlighted by Lee et al 102 who found strong resonant bonding in IV-VI rock-salt chalcogenides.…”

Section: From the Conventional Phonon-phonon Interactions To Nanostrumentioning

confidence: 99%

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

et al. 2016

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During the last two decades, we have witnessed great progress in research on thermoelectrics. There are two primary focuses. One is the fundamental understanding of electrical and thermal transport, enabled by the interplay of theory and experiment; the other is the substantial enhancement of the performance of various thermoelectric materials, through synergistic optimisation of those intercorrelated transport parameters. Here we review some of the successful strategies for tuning electrical and thermal transport. For electrical transport, we start from the classical but still very active strategy of tuning band degeneracy (or band convergence), then discuss the engineering of carrier scattering, and finally address the concept of conduction channels and conductive networks that emerge in complex thermoelectric materials. For thermal transport, we summarise the approaches for studying thermal transport based on phonon-phonon interactions valid for conventional solids, as well as some quantitative efforts for nanostructures. We also discuss the thermal transport in complex materials with chemical-bond hierarchy, in which a portion of the atoms (or subunits) are weakly bonded to the rest of the structure, leading to an intrinsic manifestation of part-crystalline part-liquid state at elevated temperatures. In this review, we provide a summary of achievements made in recent studies of thermoelectric transport properties, and demonstrate how they have led to improvements in thermoelectric performance by the integration of modern theory and experiment, and point out some challenges and possible directions. INTRODUCTION Thermoelectric (TE) materials are materials that can generate useful electric potentials when subjected to a temperature gradient (known as the Seebeck effect). Conversely, they also transfer heat against the temperature gradient when a current is driven against this potential (known as the Peltier effect). They are promising energy materials with many applications, such as waste heat harvesting, radioisotope TE power generation, and solid state Peltier refrigeration, all of which are driving growing research interest. A key challenge is to improve the TE properties in order to obtain more efficient energy conversion and in turn enable new practical applications. Good TE materials must have excellent electrical transport properties, measured by the TE power factor ( = S 2 σ, where S is the Seebeck coefficient and σ is the electrical conductivity), and also a very low thermal conductivity κ (composed of the electronic contribution κ e , the lattice contribution κ L , and the bipolar contribution κ bi ). Combining the two aspects gives us the dimensionless figure of merit ZT,

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Ab initio phonon dispersions for PbTe

Cited by 96 publications

References 29 publications

Resonant bonding leads to low lattice thermal conductivity

Resonant bonding leads to low lattice thermal conductivity

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

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

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