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Enhancing thermoelectric efficiency of Ca9Zn4+xSb9 by interstitial atom modulations through phonon-electron decoupling.

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Title: Enhancing thermoelectric efficiency of Ca9Zn4+xSb9 by interstitial atom modulations through phonon-electron decoupling.
Authors: Wu, Zhen1 (AUTHOR), Wang, Xiaohan1 (AUTHOR), Fan, Heliang1 (AUTHOR), Zhao, Bin1 (AUTHOR), Tao, Xueyu1 (AUTHOR), Liu, Guoliang2 (AUTHOR) liuguol@jsou.edu.cn, Guo, Litong1 (AUTHOR) litongguo@cumt.edu.cn
Source: Journal of Materials Science: Materials in Electronics. Feb2025, Vol. 36 Issue 4, p1-11. 11p.
Subjects: Thermoelectric materials, Fermi level, Valence bands, Doping agents (Chemistry), Occupancy rates
Abstract: Thermoelectric materials (TE) have shown significant potential for power generation and localized refrigeration due to their ability to convert heat into electricity. Ca9Zn4+xSb9 is a promising TE material with low lattice thermal conductivity attributed to its complex structure and interstitial atom vacancies. However, understanding the impact of Zn vacancies in interstitial position on thermoelectric efficiencies remains a challenge. In this study, we conducted a systematic investigation of the thermoelectric properties of Ag-doped Ca9Zn4.5−xAgxSb9 (x = 0.05, 0.1, 0.15, 0.2) for the first time. Our findings reveal that increasing the occupancy rate of interstitial atoms significantly enhances electronic transport properties, thereby improving conductivity. It verifies that Ag doping pushes the Fermi level toward the valence band, indicating the metal behavior with the increase doping ratio. Through manipulation of phonon-electron decoupling, we achieved a peak zT value of ~ 0.63 at 873 K for Ca9Zn4.45Ag0.05Sb9, which is close to twice of undoped Ca9Zn4.5Sb9 with a maximum zT of about 0.37. These results not only experimentally demonstrate the promising efficiency of Ca9Zn4.45Ag0.05Sb9 but also offer a general and alternative strategy for tuning the thermoelectric properties of Zntil-phase materials through vacancy engineering. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Materials Science: Materials in Electronics is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Enhancing thermoelectric efficiency of Ca<subscript>9</subscript>Zn<subscript>4+x</subscript>Sb<subscript>9</subscript> by interstitial atom modulations through phonon-electron decoupling.
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Materials+Science%3A+Materials+in+Electronics%22">Journal of Materials Science: Materials in Electronics</searchLink>. Feb2025, Vol. 36 Issue 4, p1-11. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Thermoelectric+materials%22">Thermoelectric materials</searchLink><br /><searchLink fieldCode="DE" term="%22Fermi+level%22">Fermi level</searchLink><br /><searchLink fieldCode="DE" term="%22Valence+bands%22">Valence bands</searchLink><br /><searchLink fieldCode="DE" term="%22Doping+agents+%28Chemistry%29%22">Doping agents (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Occupancy+rates%22">Occupancy rates</searchLink>
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  Data: Thermoelectric materials (TE) have shown significant potential for power generation and localized refrigeration due to their ability to convert heat into electricity. Ca9Zn4+xSb9 is a promising TE material with low lattice thermal conductivity attributed to its complex structure and interstitial atom vacancies. However, understanding the impact of Zn vacancies in interstitial position on thermoelectric efficiencies remains a challenge. In this study, we conducted a systematic investigation of the thermoelectric properties of Ag-doped Ca9Zn4.5−xAgxSb9 (x = 0.05, 0.1, 0.15, 0.2) for the first time. Our findings reveal that increasing the occupancy rate of interstitial atoms significantly enhances electronic transport properties, thereby improving conductivity. It verifies that Ag doping pushes the Fermi level toward the valence band, indicating the metal behavior with the increase doping ratio. Through manipulation of phonon-electron decoupling, we achieved a peak zT value of ~ 0.63 at 873 K for Ca9Zn4.45Ag0.05Sb9, which is close to twice of undoped Ca9Zn4.5Sb9 with a maximum zT of about 0.37. These results not only experimentally demonstrate the promising efficiency of Ca9Zn4.45Ag0.05Sb9 but also offer a general and alternative strategy for tuning the thermoelectric properties of Zntil-phase materials through vacancy engineering. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Materials Science: Materials in Electronics is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1007/s10854-025-14270-8
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        Text: English
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      – SubjectFull: Thermoelectric materials
        Type: general
      – SubjectFull: Fermi level
        Type: general
      – SubjectFull: Valence bands
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      – SubjectFull: Doping agents (Chemistry)
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      – SubjectFull: Occupancy rates
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      – TitleFull: Enhancing thermoelectric efficiency of Ca9Zn4+xSb9 by interstitial atom modulations through phonon-electron decoupling.
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            NameFull: Wu, Zhen
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            NameFull: Wang, Xiaohan
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            NameFull: Fan, Heliang
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              M: 02
              Text: Feb2025
              Type: published
              Y: 2025
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