# Understanding the Prospects of the Thermoelectric Performance of the YbMg<sub>2</sub>(Bi,Sb)<sub>2</sub> Zintl Phase

https://mdr.nims.go.jp/datasets/e10f7282-8f34-4704-9f9b-c79aff25aef4

## File

- [Chemistry of Materials---Understanding the Prospects of the Thermoelectric Performance of the YbMg2(Bi,Sb)2 Zintl Phase.pdf](https://mdr.nims.go.jp/filesets/e536c18c-b55d-4c99-94c0-1ead2b027b59/download) ([Detail](https://mdr.nims.go.jp/filesets/e536c18c-b55d-4c99-94c0-1ead2b027b59.md))

## Id

e10f7282-8f34-4704-9f9b-c79aff25aef4

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-12-09T05:44:37.105087Z

## Updated at

2025-12-09T23:30:31.368589Z

## Published at

2025-12-09T23:23:52.183176Z

## Doi



## First published url

https://doi.org/10.1021/acs.chemmater.5c01433

## Date published

2025-09-09

## Recorded date published

2025-9-9

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Understanding the Prospects of the Thermoelectric Performance of the YbMg<sub>2</sub>(Bi,Sb)<sub>2</sub>
    Zintl Phase
  title_type: original
  lang: en

## Description

- description: M2X2 Zintl compounds, crystallizing in layered structures, have recently
    garnered attention due to their promising thermoelectric properties. In this study,
    we explore the chemical bonding and elastic and thermoelectric properties evolution
    across the full YbMg2Bi2−xSbx solid solution. The transition from YbMg2Bi2 to
    YbMg2Sb2 leads to a continuous linear chemical-bond shortening and thus a significant
    enhancement in elastic moduli and sound velocity, resulting in overall significant
    lattice stiffening. Simultaneously, the shift toward more ionic chemical bonding
    leads to significant changes in the band structure, particularly an increase in
    effective mass and a decrease in both carrier concentration and mobility, which
    in turn reduces the power factor for Sb-rich samples. However, a rapid increase
    in point-defect scattering causes the lattice thermal conductivity to drop from
    ≈3 to almost 1 Wm−1−K−1 at 300 K for the intermediate compositions, thus opening
    new room for further optimization of the Sb-rich representatives of the YbMg2Bi2−xSbx.
    Therefore, in this work, we have demonstrated that despite the seemingly intrinsically
    higher thermoelectric performance in the Bi-rich region of the YbMg2Bi2−xSbx solid
    solution, the Sb-rich representatives may in fact be even more promising due to
    better mechanical and thermal stability and greater room for further charge carrier
    concentration optimization.
  description_type: abstract
  lang: en

## Creator

- name: Kushal Mehrotra
  role: author
  orcid: https://orcid.org/0000-0002-4940-0967
  organization: National Institute for Materials Science
- name: Andrei Novitskii
  role: author
  orcid: https://orcid.org/0000-0002-7304-806X
  organization: National Institute for Materials Science
- name: Takao Mori
  role: author
  orcid: https://orcid.org/0000-0003-2682-1846
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: thermoelectric
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Chemistry of Materials
  issn: '15205002'
  volume: '37'
  issue: '17'
  start_page: 6782
  end_page: 6790
  article_number: acs.chemmater.5c01433

## Conference



## Related item



## Funding

- identifier: JPMJMI19A1
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JPMXP1224NM5121
  funder_name: Ministry of Education, Culture, Sports, Science and Technology

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



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## Process for specimen treatment



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## Fileset

- id: e536c18c-b55d-4c99-94c0-1ead2b027b59
  filename: Chemistry of Materials---Understanding the Prospects of the Thermoelectric
    Performance of the YbMg2(Bi,Sb)2 Zintl Phase.pdf
  content_type: application/pdf
  size: 2722199
  md5: 799325e2428058082b35cee27467db1c

## Thumbnail

fileset_id: e536c18c-b55d-4c99-94c0-1ead2b027b59
filename: Chemistry of Materials---Understanding the Prospects of the Thermoelectric
  Performance of the YbMg2(Bi,Sb)2 Zintl Phase.pdf