Stability, electronic structures and thermoelectric properties of binary Zn–Sb materials

He, Xin; Fu, Yuhao; Singh, David J.; Zhang, Lijun

doi:10.1039/c6tc04553g

Cited by 19 publications

(17 citation statements)

References 54 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Previous studies on ZnSb have shown that both LDA and GGA underestimate the electronic band gap 3,12 . To avoid this problem, meta-GGA or hybrid functionals can be used 12,13,14 . In this study, two meta-GGA functionals: mBJ 15,16 and SCAN 17 have been tested.…”

Section: B Details Of the Calculationsmentioning

confidence: 99%

Thermoelectric power factor of pure and doped ZnSbviaDFT based defect calculations

Berche

Jund

2019

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Section: B Details Of the Calculationsmentioning

confidence: 99%

Thermoelectric power factor of pure and doped ZnSbviaDFT based defect calculations

Berche

Jund

2019

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…Apart from their intriguing structural diversity, interest in Zn–Sb phases has surged since the successful synthesis and promising thermoelectric characterization of numerous binaries, including Zn 4 Sb 3 , ZnSb, and Zn 8 Sb 7 . − A computationally derived convex hull of formation enthalpies for various binary zinc antimonides predicts ZnSb to have the most negative formation enthalpy . Low-temperature, soft chemistry techniques may provide a reproducible means of observing and isolating many of these compounds.…”

Section: Introductionmentioning

confidence: 99%

“…[29][30][31][32][33][34][35] A computationally derived convex hull of formation enthalpies for various binary zinc antimonides predicts ZnSb to have the most negative formation enthalpy. 36 Low-temperature, soft chemistry techniques may provide a reproducible means to observe and isolate many of these compounds. Computational surveys of antimony-based Zintl phases have revealed intriguing ternary compositions such as LiZnSb, KAlSb4, and KSnSb.…”

Section: Introductionmentioning

confidence: 99%

Expanding the I–II–V Phase Space: Soft Synthesis of Polytypic Ternary and Binary Zinc Antimonides

et al. 2018

View full text Add to dashboard Cite

Soft chemistry methods offer the possibility of synthesizing metastable and kinetic products that are unobtainable through thermodynamically-controlled, high-temperature reactions. A recent solution-phase exploration of Li-Zn-Sb phase space revealed a previously unknown cubic half-Heusler MgAgAs-type LiZnSb polytype. Interestingly, this new cubic phase was calculated to be the most thermodynamically stable, despite prior literature reporting only two other ternary phases (the hexagonal half-Heusler LiGaGe-type LiZnSb, and the full-Heusler Li2ZnSb). This surprising discovery, coupled with the intriguing optoelectronic and transport properties of many antimony containing Zintl phases, required a thorough exploration of syn-thetic parameters. Here, we systematically study the effects that different precursor concentrations, injection order, nucleation and growth temperatures, and reaction time have on the solution-phase synthesis of these materials. By doing so, we identify conditions that selectively yield several unique ternary (c-LiZnSb vs. h*-LiZnSb), binary (ZnSb vs. Zn8Sb7), and metallic (Zn, Sb) products. Further, we find one of the ternary phases adopts a variant of the previously observed hexagonal LiZnSb struc-ture. Our results demonstrate the utility of low temperature solution phase-soft synthesis-methods in accessing and mining a rich phase space. We anticipate that this work will motivate further exploration of multinary I-II-V compounds, as well as encourage similarly thorough investigations of related Zintl systems by solution phase methods. Disciplines Materials ChemistryComments "This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in Chemistry of Materials, copyright © American Chemical Society after peer review. To access the final edited and published work see http://dx.doi.org/10.1021/acs.chemmater.8b02910. ABSTRACT: Soft chemistry methods offer the possibility of synthesizing metastable and kinetic products that are unobtainable through thermodynamically-controlled, high-temperature reactions. A recent solution-phase exploration of Li-Zn-Sb phase space revealed a previously unknown cubic half-Heusler MgAgAs-type LiZnSb polytype. Interestingly, this new cubic phase was calculated to be the most thermodynamically stable, despite prior literature reporting only two other ternary phases (the hexagonal half-Heusler LiGaGe-type LiZnSb, and the full-Heusler Li2ZnSb). This surprising discovery, coupled with the intriguing optoelectronic and transport properties of many antimony containing Zintl phases, required a thorough exploration of synthetic parameters. Here, we systematically study the effects that different precursor concentrations, injection order, nucleation and growth temperatures, and reaction time have on the solution-phase synthesis of these materials. By doing so, we identify conditions that selectively yield several unique ternary (c-LiZnSb vs. h*-LiZnSb), binary (ZnSb vs. Zn8Sb7), and metallic (Zn, Sb) products. Furt...

show abstract

“…Ar), [34] or melt-spun preparation, [42] or compositingZ n 4 Sb 3 with nanostructures, [17] etc. [29,43] In this study,w ep ropose au seful tool using in situ high-resolution transmission electron microscopy (TEM) combined with high-quality compositional analysis to provide ad etailed understanding of the TE properties of nanostructured materials. [29] This could result from an unknown structural behaviour that was not clearly understood previously.…”

Section: Introductionmentioning

confidence: 99%

In Situ TEM Studies of Nanostructured Thermoelectric Materials: An Application to Mg‐Doped Zn₄Sb₃ Alloy

2017

View full text Add to dashboard Cite

We demonstrate an advanced approach using state of the art in situ transmission electron microscopy (TEM) to understand the interplay between nanostructures and thermoelectric (TE) properties of high-performance Mg-doped Zn Sb TE systems. By using the technique, microstructure and crystal evolutions of TE material have been dynamically captured as a function of temperature from 300 K to 573 K. On heating, we have clearly observed precipitation and growth of a Zn-rich secondary phase as nanoinclusions in the matrix of primary Zn Sb phase. Elemental mapping by STEM-EDX spectroscopy reveals enrichment of Zn in the secondary Zn Sb nanoinclusions during the thermal processing without decomposition. Such nanostructures strongly enhances phonon scattering, resulting in a decrease in the thermal conductivity leading to a zT value of 1.4 at 718 K.

show abstract

Stability, electronic structures and thermoelectric properties of binary Zn–Sb materials

Abstract: The composition–structure–property relationship of a complex high-performance thermoelectric system, Zn–Sb compounds, is systemically investigated by first-principles calculations.

Cited by 19 publications

References 54 publications

Thermoelectric power factor of pure and doped ZnSbviaDFT based defect calculations

Thermoelectric power factor of pure and doped ZnSbviaDFT based defect calculations

Expanding the I–II–V Phase Space: Soft Synthesis of Polytypic Ternary and Binary Zinc Antimonides

In Situ TEM Studies of Nanostructured Thermoelectric Materials: An Application to Mg‐Doped Zn₄Sb₃ Alloy

Contact Info

Product

Resources

About

Stability, electronic structures and thermoelectric properties of binary Zn–Sb materials

Abstract: The composition–structure–property relationship of a complex high-performance thermoelectric system, Zn–Sb compounds, is systemically investigated by first-principles calculations.

Cited by 19 publications

References 54 publications

Thermoelectric power factor of pure and doped ZnSbviaDFT based defect calculations

Thermoelectric power factor of pure and doped ZnSbviaDFT based defect calculations

Expanding the I–II–V Phase Space: Soft Synthesis of Polytypic Ternary and Binary Zinc Antimonides

In Situ TEM Studies of Nanostructured Thermoelectric Materials: An Application to Mg‐Doped Zn4Sb3 Alloy

Contact Info

Product

Resources

About

In Situ TEM Studies of Nanostructured Thermoelectric Materials: An Application to Mg‐Doped Zn₄Sb₃ Alloy