Realizing p-type NbCoSn half-Heusler compounds with enhanced thermoelectric performance via Sc substitution.
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ABSTRACT:
SUBMITTER: Yan R
PROVIDER: S-EPMC7054941 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:The solubility range of interstitial Ni in the ZrNi1+x Sn half-Heusler phase is a controversial issue, but it has an impact on the thermoelectric properties. In this study, two isothermal section phase diagrams of the Zr-Ni-Sn ternary system at 973 K and 1173 K were experimentally constructed based on the binary phase diagrams of Zr-Ni, Zr-Sn, and Ni-Sn. The thermodynamic equilibrium phases were obtained after a long time of heating treatment on the raw alloys prepared by levitation melting. Solubilities of x < 0.07 at 973 K and x < 0.13 at 1173 K were clearly indicated. An intermediate-Heusler phase with a partly filled Ni void was observed, which is believed to be beneficial to the lowered lattice thermal conductivity. The highest ZT value~0.71 at 973 K was obtained for ZrNi1.11Sn1.04. The phase boundary mapping provides an important instruction for the further optimization of ZrNiSn-based materials and other systems.
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Project description:Solid-state thermoelectric technology offers a promising solution for converting waste heat to useful electrical power. Both high operating temperature and high figure of merit zT are desirable for high-efficiency thermoelectric power generation. Here we report a high zT of ?1.5 at 1,200?K for the p-type FeNbSb heavy-band half-Heusler alloys. High content of heavier Hf dopant simultaneously optimizes the electrical power factor and suppresses thermal conductivity. Both the enhanced point-defect and electron-phonon scatterings contribute to a significant reduction in the lattice thermal conductivity. An eight couple prototype thermoelectric module exhibits a high conversion efficiency of 6.2% and a high power density of 2.2?W?cm(-2) at a temperature difference of 655?K. These findings highlight the optimization strategy for heavy-band thermoelectric materials and demonstrate a realistic prospect of high-temperature thermoelectric modules based on half-Heusler alloys with low cost, excellent mechanical robustness and stability.
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Project description:The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half-Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k code and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley's deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens' equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Ti-doped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. The present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.
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Project description:Unsatisfied electrode bonding in half-Heusler devices renders thermal damage and large efficiency loss, which limits their practical service at high temperatures. Here, we develop a thermodynamic strategy to screen barrier layer elements. Theoretically, we found that the interface between VIIB elements and half-Heuslers possesses near-zero interfacial reaction energy and large atomic diffusion barrier. Experimentally, such an interphase proves to be the atomic direct bonding and has high thermal stability at 1073 K, leading to ideal ohmic contact. Such thermally inert and ohmic contact interface enable modules stably to work at elevated temperature up to 1100 K, which releases the peak performance of half-Heuslers and in turn boosts the energy conversion efficiencies to the records of 11.1% and 13.3% for half-Heusler single-stage and half-Heusler/Bi2Te3 segmented modules. This design strategy provides a feasible solution for the high-temperature half-Heusler generators and gives enlightenment for other package interconnection design of electronic devices.
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Project description:Half-Heusler (HH) phase TmNiSb was obtained by arc-melting combined with high-pressure high-temperature sintering in conditions: p = 5.5 GPa, [Formula: see text] = 20, 250, 500, 750, and 1000 [Formula: see text]C. Within pressing temperatures 20-750 [Formula: see text]C the samples maintained HH structure, however, we observed intrinsic phase separation. The material divided into three phases: stoichiometric TmNiSb, nickel-deficient phase TmNi[Formula: see text]Sb, and thulium-rich phase Tm(NiSb)[Formula: see text]. For TmNiSb sample sintered at 1000 [Formula: see text]C, we report structural transition to LiGaGe-type structure (P[Formula: see text]mc, a = 4.367(3) Å, c = 7.138(7) Å). Interpretation of the transition is supported by X-ray powder diffraction, electron back-scattered diffraction, ab-initio calculations of Gibbs energy and phonon dispersion relations. Electrical resistivity measured for HH samples with phase separation shown non-degenerate behavior. Obtained energy gaps for HH samples were narrow ([Formula: see text] 260 meV), while the average hole effective masses in range 0.8-2.5[Formula: see text]. TmNiSb sample pressed at 750 [Formula: see text]C achieved the biggest power factor among the series, 13 [Formula: see text]WK[Formula: see text]cm[Formula: see text], which proves that the intrinsic phase separation is not detrimental for the electronic transport.
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Project description:The half-Heusler NiZrSn (NZS) alloy is particularly interesting owing to its excellent thermoelectric properties, mechanical strength, and oxidation resistance. However, the experimentally investigated thermal conductivity of half-Heusler NZS alloys shows discrepancies when compared to the theoretical predictions. This study investigates the crystal structure around atomic defects by comparing experimental and theoretical X-ray absorption fine structure (XAFS) spectra of the crystal structure of a half-Heusler NZS alloy. The results of both Zr and Ni K-edge XAFS spectra verified the existence of atomic defects at the vacancy sites distorting the C1b-type crystal structure. We concluded that the distortion of the atoms around the interstitial Ni disorder could be the probable reason for the observed lower thermal conductivity values compared to that predicted theoretically in half-Heusler alloys. Our study makes a significant contribution to the literature because the detailed investigation of the lattice distortion around atomic defects will pave the way to further reduce the thermal conductivity by controlling this distortion.
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Project description:The intrinsic structural disorder dramatically affects the thermal and electronic transport in semiconductors. Although normally considered an ordered compound, the half-Heusler ZrNiSn displays many transport characteristics of a disordered alloy. Similar to the (Zr,Hf)NiSn based solid solutions, the unsubstituted ZrNiSn compound also exhibits charge transport dominated by alloy scattering, as demonstrated in this work. The unexpected charge transport, even in ZrNiSn which is normally considered fully ordered, can be explained by the Ni partially filling interstitial sites in this half-Heusler system. The influence of the disordering and defects in crystal structure on the electron transport process has also been quantitatively analyzed in ZrNiSn1-xSbx with carrier concentration nH ranging from 5.0 × 10(19) to 2.3 × 10(21) cm(-3) by changing Sb dopant content. The optimized carrier concentration nH ≈ 3-4 × 10(20) cm(-2) results in ZT ≈ 0.8 at 875K. This work suggests that MNiSn (M = Hf, Zr, Ti) and perhaps most other half-Heusler thermoelectric materials should be considered highly disordered especially when trying to understand the electronic and phonon structure and transport features.
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Project description:The effects of V vacancy on the thermoelectric performance of the half-Heusler compound VCoSb have been investigated in this study. A certain amount of CoSb secondary phase is generated in the VCoSb matrix when the content of V vacancy is more than 0.1 at%. According to the results, a ZT value of 0.6, together with a power factor of 29 μW cm-1 K-2 at 873 K, were achieved for the nonstoichiometric sample V0.9CoSb. This proved that moderate V vacancy could improve the thermoelectric (TE) properties of VCoSb. The noticeable improvements are mainly owing to the incremental Seebeck coefficient, which may benefit from the optimized carrier concentration. However, too much V vacancy will result in more CoSb impurity and deteriorate the TE performances of VCoSb owing to the increased thermal conductivity.
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Project description:Half-Heusler materials are strong candidates for thermoelectric applications due to their high weighted mobilities and power factors, which is known to be correlated to valley degeneracy in the electronic band structure. However, there are over 50 known semiconducting half-Heusler phases, and it is not clear how the chemical composition affects the electronic structure. While all the n-type electronic structures have their conduction band minimum at either the Γ- or X-point, there is more diversity in the p-type electronic structures, and the valence band maximum can be at either the Γ-, L-, or W-point. Here, we use high throughput computation and machine learning to compare the valence bands of known half-Heusler compounds and discover new chemical guidelines for promoting the highly degenerate W-point to the valence band maximum. We do this by constructing an "orbital phase diagram" to cluster the variety of electronic structures expressed by these phases into groups, based on the atomic orbitals that contribute most to their valence bands. Then, with the aid of machine learning, we develop new chemical rules that predict the location of the valence band maximum in each of the phases. These rules can be used to engineer band structures with band convergence and high valley degeneracy.
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Project description:Chemical doping is one of the most important strategies for tuning electrical properties of semiconductors, particularly thermoelectric materials. Generally, the main role of chemical doping lies in optimizing the carrier concentration, but there can potentially be other important effects. Here, we show that chemical doping plays multiple roles for both electron and phonon transport properties in half-Heusler thermoelectric materials. With ZrNiSn-based half-Heusler materials as an example, we use high-quality single and polycrystalline crystals, various probes, including electrical transport measurements, inelastic neutron scattering measurement, and first-principles calculations, to investigate the underlying electron-phonon interaction. We find that chemical doping brings strong screening effects to ionized impurities, grain boundary, and polar optical phonon scattering, but has negligible influence on lattice thermal conductivity. Furthermore, it is possible to establish a carrier scattering phase diagram, which can be used to select reasonable strategies for optimization of the thermoelectric performance.
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