Doping in controlling the type of conductivity in bulk and nanostructured thermoelectric materials

Fuks, David; Komisarchik, G.; Kaller, M.; Gelbstein, Yaniv

doi:10.1016/j.jssc.2016.05.029

Cited by 8 publications

(7 citation statements)

References 108 publications

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“…A basic approach is to calculate electronic density of states (DOS) and the Fermi level, and their variations upon doping. This was exemplified for PbTe and TiNiSn alloys doped with Cl, Cu, Fe, and Na to determine their n‐ or p‐type polarities . To address this issue on a broader and more predictive view, a high‐throughput methodology is applied, in which a large PbTe supercell is doped with substitutional elements at either the Pb‐ or Te‐sublattice sites.…”

Section: Solid‐solution Effectsmentioning

confidence: 99%

Physical Metallurgy Inspired Nano‐Features for Enhancement of Thermoelectric Conversion Efficiency

Amouyal

Gelbstein

Fuks

2018

Advcd Theory and Sims

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Thermoelectric (TE) materials are useful for the conversion of heat flux into electrical power and for heat removal and are, therefore, technologically important. Development of TE materials involves controlling their thermal and electrical transport, and both are sensitive to the finest features of the material microstructure. Major turning points recorded in TE material research are enabled due to adopting concepts from physical metallurgy. These classical approaches, originally developed to explain plastic deformation mechanisms in metallic systems, are now being employed to elucidate thermal and electrical transport in highly efficient TE materials, and serve as tools to manipulate their transport properties. The present Progress Report reviews recent studies combining experimental and computational approaches aiming to elucidate the role of 0D, 1D, 2D, and 3D lattice defects, and to harness them to enhance TE performance.

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Section: Solid‐solution Effectsmentioning

confidence: 99%

Physical Metallurgy Inspired Nano‐Features for Enhancement of Thermoelectric Conversion Efficiency

Amouyal

Gelbstein

Fuks

2018

Advcd Theory and Sims

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“…It was found that 27 The optimized equilibrium lattice parameter and bulk modulus, as well as the energy gap for PbTe are in good agreement with previously reported experimental data. 13…”

Section: Computational Detailsmentioning

confidence: 99%

“…The energies of formation of one antisite defect in these superstructures are equal to À0.0033 Ry and À0.0011 Ry. As explained in Section 2.3 these values determine the Fourier transforms of the mixing potentials V ˜(k 1 ), V ˜(k 2 ), and also V ˜(0), calculated from eqn (13) and presented in Table 1.…”

Section: Thermodynamics Of Phase Separationmentioning

confidence: 99%

“…Recently the influence of doping on the type of conductivity in narrow band gap semiconductors, including PbTe, was studied. 13 It was concluded in the literature several times and first by Kovalchik et al that titanium is incorporated into the Pb site and functions as a donor type impurity in PbTe. 12 The effect of Ti on the PbTe system has been investigated previously with respect to different phenomena occurring while adding Ti to PbTe.…”

Section: Introductionmentioning

confidence: 99%

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Combined electronic and thermodynamic approaches for enhancing the thermoelectric properties of Ti-doped PbTe

Komisarchik

Gelbstein

Fuks

2016

Phys. Chem. Chem. Phys.

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Lead telluride based compounds are of great interest due to their enhanced thermoelectric transport properties. Nevertheless, the donor type impurities in this class of materials are currently mainly limited and alternative types of donor impurities are still required for optimizing the thermoelectric performance. In the current research titanium as a donor impurity in PbTe is examined. Although titanium is known to form resonant levels above the conduction band in PbTe, it does not enhance the thermo-power beyond the classical predictions. Recent experiments showed that alloying with a small amount of Ti (∼0.1 at%) gives a significant increase in the figure of merit. In the current research ab initio calculations were applied in order to correlate the reported experimental results with a thermoelectric optimization model. It was found that a Ti concentration of ∼1.4 at% in the Pb sublattice is expected to maximize the thermoelectric power factor. Using a statistical thermodynamic approach and in agreement with the previously reported appearance of a secondary intermetallic phase, the actual Ti solubility limit in PbTe is found to be ∼0.3 at%. Based on the proposed model, the mechanism for the formation of the previously observed secondary phase is attributed to phase separation reactions, characterized by a positive enthalpy of formation in the system. With extrapolation of the obtained ab initio results, it is demonstrated that lower Ti-doping concentrations than previously experimentally reported ones are expected to provide power factor values close to the maximal one, making doping with Ti a promising opportunity for the generation of highly efficient n-type PbTe-based thermoelectric materials.

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“…In order to achieve low κ lat values, it is imperative to select materials with complex structures (such as large unit cells) containing disorders and various atomic types. 2-4 Many bulk materials have been investigated as possible advanced TE materials, [5][6][7][8][9][10] including filled skutterudites. Skutterudites have the composition MX 3 , where M is a metal atom (such as Co, Rh, or Ir), and X represents a pnicogen atom such as P, As, or Sb.…”

Section: Introductionmentioning

confidence: 99%

Enhanced thermoelectric properties of Ga and In Co-added CoSb3-based skutterudites with optimized chemical composition and microstructure

Choi

Kurosaki

et al. 2016

AIP Advances

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Skutterudite compounds such as Co antimonite (CoSb3) contain cage-like voids inside crystal structure, which can be completely or partially filled with various different atoms, including group 13 elements. The multiple filling approach is known as an effective way of reducing lattice thermal conductivity (κlat), which results in a high value of the thermoelectric dimensionless figure of merit (zT). In this work, enhanced zT was achieved for the Ga and In co-added CoSb3 samples with a preferable microstructure and the nominal composition (Ga0.8In0.2)xCo4Sb12 (x = 0.05−0.45). Although all added In atoms occupied exclusively the void sites, the Ga species filled both the void and Sb sites of CoSb3. Moreover, Ga atoms added in the quantities exceeding the solubility limit precipitated as GaSb nanoparticles. The sample with x = 0.45 was characterized by the largest filling factions of Ga and In as well as the unique microstructure, consisting of microscale grains of the skutterudite phase and corresponding amounts of the GaSb nanoparticles. The Ga and In co-added skutterudite samples with optimized chemical composition and microstructure maintained high carrier mobility and sufficiently low κlat values, resulting in zT > 1.1, one of the best values for the skutterudites filled with group 13 elements.

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Doping in controlling the type of conductivity in bulk and nanostructured thermoelectric materials

Cited by 8 publications

References 108 publications

Physical Metallurgy Inspired Nano‐Features for Enhancement of Thermoelectric Conversion Efficiency

Physical Metallurgy Inspired Nano‐Features for Enhancement of Thermoelectric Conversion Efficiency

Combined electronic and thermodynamic approaches for enhancing the thermoelectric properties of Ti-doped PbTe

Enhanced thermoelectric properties of Ga and In Co-added CoSb3-based skutterudites with optimized chemical composition and microstructure

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