Operando X-ray scattering study of segmented thermoelectric Zn4Sb3

Thorup, Peter Skjøtt; Christensen, Rasmus S; Roelsgaard, Martin; Iversen, Bo Brummerstedt

doi:10.1039/d2ta09948a

J. Mater. Chem. A

2023

DOI: 10.1039/d2ta09948a

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Operando X-ray scattering study of segmented thermoelectric Zn₄Sb₃

Peter Skjøtt Thorup

Rasmus S Christensen

Martin Roelsgaard

et al.

Abstract: The inexpensive and high-performing thermoelectric material β-Zn4Sb3 is a mixed ionic-electronic conductor, which suffers from stability issues due to Zn migration in the structure under thermoelectric operating conditions. Previous ex...

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2024

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Weak Bonding and Anharmonicity in Thermoelectric ZnSb

Grønbech,

Kasai,

Zhang

et al. 2024

Adv Funct Materials

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The Zn─Sb binary system contains two high‐performing thermoelectric materials, namely the ordered ZnSb and the disordered Zn13Sb10. Both systems exhibit low thermal conductivity, which is speculated to originate from multicentre bonding within Zn2Sb2‐rhombi. Here, the electron density of ZnSb is reported based on multipole modelling of accurate X‐ray diffraction data measured at 20 K. Topological analysis reveals that the bond paths in the rhombus are endocyclically strained and that electron density is concentrated within the rhombus rather than along its geometric bonds consistent with a multicentre bond description. However, the electron density is not equally shared between the geometric bonds of the rhombus. Electron density analysis and modelling of low‐temperature anharmonicity reveal that one Zn–Sb interaction is weaker than the other. Taken together with the orientation of bonds external to the rhombus structure, an alternative description emerges wherein the multicentre bond is more partially localised along one set of the opposite legs of the rhombus. In this description, the stronger bond can be considered a traditional 2‐centre‐2‐electron bond, while the weaker interaction is coordinative to the covalent bond. The anharmonicity and low thermal conductivity may consequently be understood as Zn rattling along the coordinative interaction.

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Weak Bonding and Anharmonicity in Thermoelectric ZnSb

Grønbech,

Kasai,

Zhang

et al. 2024

Adv Funct Materials

View full text Add to dashboard Cite

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Trends in GeTe Thermoelectrics: From Fundamentals to Applications

Li,

Shi,

Chen

2024

Adv Funct Materials

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Germanium telluride (GeTe) with ultrafast ferroelectric transition, Rashba‐like electronic transport, and anomalous phonon anharmonicity are historically studied for potential memorizing and thermoelectric applications. Due to recent breakthroughs in spintronics, valleytronics, orbitronics, pre‐eminent GeTe thermoelectrics have re‐attracted enormous interest from both academia and industries, with increasing reports of significant figure‐of‐merit over 2.7 and the maximum efficiency of up to 17.0%. Here, the emerging trends in advancing GeTe thermoelectrics, starting from fundamentals of phase transformation, crystal structure, bonding mechanisms, and transport characteristics, with a highlight on the roles of Ge_4s2 lone pairs, are timely overviewed. Technical insights in synthesis, characterization, property measurement, and computation are then summarized. After that, several innovative strategies for increasing the figure‐of‐merit, including entropy engineering, nanostructuring, and hybridization, which will further benefit near‐room‐temperature and n‐type performance, are examined. Moreover, high‐density and high‐efficiency devices with broad working temperatures are discussed as a result of rational configurational and interfacial design. In the end, perspective remarks on the challenges and outlook envisaging for next‐generation GeTe thermoelectrics, which will play a prominent role in future energy and environmental landscapes, are provided.

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In Operando X-ray Diffraction Study of Thermoelectric Cu₂Se

Stubkjær,

Thorup,

Jo̷rgensen

et al. 2024

Chem. Mater.

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Operando X-ray scattering study of segmented thermoelectric Zn₄Sb₃

Abstract: The inexpensive and high-performing thermoelectric material β-Zn4Sb3 is a mixed ionic-electronic conductor, which suffers from stability issues due to Zn migration in the structure under thermoelectric operating conditions. Previous ex...

Cited by 3 publications

References 63 publications

Weak Bonding and Anharmonicity in Thermoelectric ZnSb

Weak Bonding and Anharmonicity in Thermoelectric ZnSb

Trends in GeTe Thermoelectrics: From Fundamentals to Applications

In Operando X-ray Diffraction Study of Thermoelectric Cu₂Se

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Operando X-ray scattering study of segmented thermoelectric Zn4Sb3

Abstract: The inexpensive and high-performing thermoelectric material β-Zn4Sb3 is a mixed ionic-electronic conductor, which suffers from stability issues due to Zn migration in the structure under thermoelectric operating conditions. Previous ex...

Cited by 3 publications

References 63 publications

Weak Bonding and Anharmonicity in Thermoelectric ZnSb

Weak Bonding and Anharmonicity in Thermoelectric ZnSb

Trends in GeTe Thermoelectrics: From Fundamentals to Applications

In Operando X-ray Diffraction Study of Thermoelectric Cu2Se

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Product

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Operando X-ray scattering study of segmented thermoelectric Zn₄Sb₃

In Operando X-ray Diffraction Study of Thermoelectric Cu₂Se