On the Origin of Increased Phonon Scattering in Nanostructured PbTe Based Thermoelectric Materials

He, Jiaqing; Sootsman, Joseph R.; Girard, Steven N.; Zheng, Jiyuan; Wen, Jianguo; Zhu, Yimei; Kanatzidis, Mercouri G.; Dravid, Vinayak P.

doi:10.1021/ja1010948

Cited by 220 publications

(169 citation statements)

References 46 publications

(61 reference statements)

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“…Significant efforts have been made to enhance the zT value of PbTe [2][3][4][5][6][7][8][9][10][11]. By introducing resonant states, Tl doped p-type PbTe resulted in a high zT value of 1.5 at 773 K [4].…”

Section: Introductionmentioning

confidence: 99%

“…Most of the recent experimental studies on the strong reduction of the lattice thermal conductivity in nanostructured PbTe [9,10] emphasized the importance of dislocations, nanoscale precipitates and strain while pointing out that the mere presence of nanostructuring cannot sufficiently increase the phonon scattering. He et al [11] found that not all nanostructures favorably scatter phonons.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2012

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“…Reaching at this limit will enable us employing this material for energy conversion at power levels >500 W [34]. Reduction in latice thermal conductivity is a conventional way to enhance TE performance and is achieved by either doping with solute elements [35] or formation of second phases to stimulate phonon scatering [36][37][38]. These latice defects afect, of course, electronic properties, mainly electrical conductivity and Seebeck coeicient.…”

Section: Introductionmentioning

confidence: 99%

Silver-Antimony-Telluride: From First-Principles Calculations to Thermoelectric Applications

Amouyal¹

2016

Thermoelectrics for Power Generation - A Look at Trends in the Technology

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Silver-antimony-telluride (AgSbTe 2 ) based compounds have emerged as a promising class of materials for thermoelectric (TE) power generation at the mid-temperature range. This Chapter demonstrates utilization of irst-principles calculations for predicting TE properties of AgSbTe 2 -based compounds and experimental validations. Predictive calculations of the efects of La-doping on vibrational and electronic properties of AgSbTe 2 compounds are performed applying the density functional theory (DFT), and temperature-dependent TE transport coeicients are evaluated applying the Bolzmann transport theory (BTE). Experimentally, model ternary (AgSbTe 2 ) and quaternary (3 at. % La-AgSbTe 2 ) compounds were synthesized, for which TE transport coeicients were measured, indicating that thermal conductivity decreases due to La-alloying. The later also reduces electrical conductivity and increases Seebeck coeicients. All trends correspond with those predicted from irst-principles. Thermal stability issues are essential for TE device operation at service conditions, e.g. changes of matrix composition and second-phase precipitation, and are also addressed in this study on both computational and experimental aspects. It is shown that La-alloying afects TE igure-of-merit positively, e.g., improving from 0.35 up to 0.50 at 260 °C. We highlight the universal aspects of this approach that can be applied for other TE compounds. This enables us screening their performance prior to synthesis in laboratory.Keywords: silver-antimony-telluride, irst-principles calculations, thermoelectric transport properties, Bolzmann transport theory, latice dynamics, thermal stability IntroductionIt is of utmost technological importance to develop predictive tools that will provide us with information about design of materials' functional properties. In this context, density functional theory (DFT) irst-principle calculations ofer us such possibilities [1][2][3][4] Despite of relatively high ZT values of AgSbTe 2 phase, it is still challenging to increase them to the range of 2-3. Reaching at this limit will enable us employing this material for energy conversion at power levels >500 W [34]. Reduction in latice thermal conductivity is a conventional way to enhance TE performance and is achieved by either doping with solute elements [35] or formation of second phases to stimulate phonon scatering [36][37][38]. These latice defects afect, of course, electronic properties, mainly electrical conductivity and Seebeck coeicient. Atempts to improve TE properties of AgSbTe 2 -based alloys by doping with diferent elements [19,25,[39][40][41][42][43][44][45][46][47] Notwithstanding the aforementioned successful experimental and computational atempts, a set of experimental routines, that is initiated and directed by predictions from irst principles for complete TE performance or any other computational procedure, is missing. Thermoelectrics for Power Generation -A Look at Trends in the Technology 148A signiicant step in this direction is introduced by o...

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“…hH/fH interface area in the volume, are believed to damp phonon transport more strongly, due to the elastic strain fields and dislocations introduced into the material. 30 In the grain of Figure 5, the shape and location of the fH are also noteworthy in that the fH appears to form the core of the grain. Due to the higher melting temperature of TiNi 2 Sn as compared to TiNiSn, we have posited that the fH solidifies first in TiNi 1+x Sn materials prepared by the induction melting process, as evidenced by the dendritic morphology of the features.…”

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confidence: 92%

Three-dimensional multimodal imaging and analysis of biphasic microstructure in a Ti–Ni–Sn thermoelectric material

et al. 2015

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The three-dimensional microstructure of levitation melted TiNi1.20Sn has been characterized using the TriBeam system, a scanning electron microscope equipped with a femtosecond laser for rapid serial sectioning, to map the character of interfaces. By incorporating both chemical data (energy dispersive x-ray spectroscopy) and crystallographic data (electron backscatter diffraction), the grain structure and phase morphology were analyzed in a 155 μm × 178 μm × 210 μm volume and were seen to be decoupled. The predominant phases present in the material, half-Heusler TiNiSn, and full-Heusler TiNi2Sn have a percolated structure. The distribution of coherent interfaces and high-angle interfaces has been measured quantitatively.

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On the Origin of Increased Phonon Scattering in Nanostructured PbTe Based Thermoelectric Materials

Cited by 220 publications

References 46 publications

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

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

Silver-Antimony-Telluride: From First-Principles Calculations to Thermoelectric Applications

Three-dimensional multimodal imaging and analysis of biphasic microstructure in a Ti–Ni–Sn thermoelectric material

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