Experimental Determination of Symmetry of Second Valence-Band Maxima in PbTe

Heinrich, H.; Lischka, K.; Sitter, H.; Kriechbaum, M.

doi:10.1103/physrevlett.35.1107

Cited by 12 publications

(11 citation statements)

References 10 publications

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“…These have a substantial number of adjustable parameters and do not correspond to the calculated band structure, although they do catch the feature of an onset of heavier mass with hole doping and temperature. 10,36,37,42 …”

Section: Thermopowermentioning

confidence: 99%

Doping-dependent thermopower of PbTe from Boltzmann transport calculations

Singh

2010

Phys. Rev. B

272

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The thermopower of PbTe as a function of temperature and doping level is reported based on Boltzmann transport calculations using the first principles relativistic electronic structure as obtained with the Engel-Vosko generalized gradient approximation. The results are discussed in relation to experimental data. For p-type material there is an enhancement at high-doping levels due to the onset of an increased density of states starting ϳ0.2 eV below the valence band edge. This leads to agreement between the calculated thermopower and recent results on PbTe with heavy Tl doping.

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Section: Thermopowermentioning

confidence: 99%

Doping-dependent thermopower of PbTe from Boltzmann transport calculations

Singh

2010

Phys. Rev. B

272

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“…The very recent development of bulk thermoelectrics has combined many cutting-edge ZT enhancing approaches simultaneously. 4 The combined approach includes enhancing the Seebeck coefficients through valence band convergence 5 coupled with retaining high carrier mobility through band energy offset minimization between matrix and precipitates, [6][7][8] and reducing the lattice thermal conductivity through nanostructuring, atomic-scale disorder, nanoscale endotaxial precipitates, and mesoscale grain boundaries. 9 Recently, a surprising material, SnSe, was shown to exhibit a record high ZT (ZT max = 2.6) at high temperatures 723-973 K along the b-crystallographic direction.…”

Section: Introductionmentioning

confidence: 99%

Research Update: Prediction of high figure of merit plateau in SnS and solid solution of (Pb,Sn)S

et al. 2016

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Direct conversion between thermal and electrical energy can be achieved by thermoelectric materials, which provide a viable route for power generation and solid state refrigeration. Here, we use a combination of energetic, electronic, and vibrational first-principles based results to predict the figure of merit performance in hole doped single crystals of SnS and (Pb,Sn)S. We find high ZT values for both materials, specifically for (Pb,Sn)S along the b-axis. Both SnS and (Pb,Sn)S have excellent power factors when doped, due to a combination of increased electrical conductivity (due to doping) and a significantly enhanced Seebeck coefficient obtained by a doping-induced multiband effect. Anharmonic phonon calculations combined with a Debye-Calloway model show that the lattice thermal conductivity of both compounds is low, due to intrinsic anharmonicity, and is lowered further by the random, solid solution nature of the cation sublattice of (Pb,Sn)S. (Pb,Sn)S exhibits a high ZT plateau ranging from 1.3 at 300 K to 1.9 at 800 K. The overall ZT of the hole doped (Pb,Sn)S crystals is predicted to outperform most of the current state-of-the-art thermoelectric sulfide materials.

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“…There is another performance-enhancing mechanism that involves modifying the electronic structure of the matrix itself, which can be guided by theory. 25,26 In this section, we discuss the use of band structure engineering to further increase the power factor and thermoelectric performance by alloying to control the band gap and heavy/light hole splitting. We use rock-salt structure PbTe as an example to illustrate the mechanism of this band engineering effect.…”

Section: Strategy C: Enhancement Of Seebeck Coefficient and Power Facmentioning

confidence: 99%

“…Recently, an even higher ZT of 2.5 was achieved in the same system PbTe with more heavy alloyed solubility of SrTe (8 mol%) realized by a nonequilibrium processing. 24 This outstanding ZT performance stems from the integration of many cutting-edge ZT enhancement approaches (which we detail below), namely, the enhancement of the Seebeck coefficient through valence band convergence, 25,26 retention of the carrier mobility through minimization of the band energy offset between the matrix and precipitates, [27][28][29][30] and reduction of the (lattice) thermal conductivity through all-length-scale phonon scattering via hierarchical architecturing from atomic-scale lattice disorder and nanoscale endotaxial precipitates to mesoscale grain boundaries and interfaces. 31 Another record-setting-ZT material SnSe (ZT = 2.6 at 923 K) has been reported with an ultralow thermal conductivity induced by strong anharmonic and anisotropic bonding in the layered structure.…”

Section: Introductionmentioning

confidence: 99%

Computational strategies for design and discovery of nanostructured thermoelectrics

et al. 2019

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The contribution of theoretical calculations and predictions in the development of advanced high-performance thermoelectrics has been increasingly significant and has successfully guided experiments to understand as well as achieve record-breaking results. In this review, recent developments in high-performance nanostructured bulk thermoelectric materials are discussed from the viewpoint of theoretical calculations. An effective emerging strategy for boosting thermoelectric performance involves minimizing electron scattering while maximizing heat-carrying phonon scattering on many length scales. We present several important strategies and key examples that highlight the contributions of first-principles-based calculations in revealing the intricate but tractable relationships for this synergistic optimization of thermoelectric performance. The integrated optimization approach results in a fourfold design strategy for improved materials: (1) a significant reduction of the lattice thermal conductivity through multiscale hierarchical architecturing, (2) a large enhancement of the Seebeck coefficient through intramatrix electronic band convergence engineering, (3) control of the carrier mobility through band alignment between the host and second phases, and (4) design of intrinsically low-thermal-conductivity materials by maximizing vibrational anharmonicity and acoustic-mode Gruneisen parameters. These combined effects serve to enhance the power factor while reducing the lattice thermal conductivity. This review provides an improved understanding of how theory is impacting the current state of this field and helps to guide the future search for high-performance thermoelectric materials.

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Experimental Determination of Symmetry of Second Valence-Band Maxima in PbTe

Cited by 12 publications

References 10 publications

Doping-dependent thermopower of PbTe from Boltzmann transport calculations

Doping-dependent thermopower of PbTe from Boltzmann transport calculations

Research Update: Prediction of high figure of merit plateau in SnS and solid solution of (Pb,Sn)S

Computational strategies for design and discovery of nanostructured thermoelectrics

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