# Pivotal role of Sb vacancies in quaternary half-Heusler thermoelectrics

https://mdr.nims.go.jp/datasets/1f2e160b-6def-41e3-89d3-97ad2c1f98d3

## File

- [Journal of Materials Chemistry A---Pivotal Role of Sb Vacancies in Quaternary Half-Heusler Thermoelectrics.pdf](https://mdr.nims.go.jp/filesets/657cbcff-bf19-45eb-a03d-0de786212237/download) ([Detail](https://mdr.nims.go.jp/filesets/657cbcff-bf19-45eb-a03d-0de786212237.md))

## Id

1f2e160b-6def-41e3-89d3-97ad2c1f98d3

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-11-08T15:46:48.888787Z

## Updated at

2025-11-11T03:30:11.741867Z

## Published at

2025-11-11T03:22:31.836248Z

## Doi



## First published url

https://doi.org/10.1039/d5ta01437a

## Date published

2025-04-14

## Recorded date published

2025-5-20

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Pivotal role of Sb vacancies in quaternary half-Heusler thermoelectrics
  title_type: original
  lang: en

## Description

- description: Half-Heusler compounds are promising high-temperature thermoelectric
    materials due to their high figure of merit and excellent mechanical properties.
    The capability of the Heusler structure to accommodate a large variety of different
    elements allows for a vast phase space of substitutions and compositions. The
    quaternary half-Heuslers (also known as “double half-Heuslers”) with X(Y0.5Y′0.5)Z
    stoichiometry have sparked particular interest as a route to lower the lattice
    thermal conductivity and enhance thermoelectric performance. Here, we unveil the
    pivotal role of intrinsic defects, namely Sb vacancies, in nominally stoichiometric
    X(Ni0.5Fe0.5)Sb quaternary half-Heuslers, where X = Ti, Zr, Hf. Sb vacancies naturally
    occur during synthesis and can switch the conduction behavior from intrinsic n-type
    to p-type. To control the formation of Sb vacancies, we developed a sophisticated
    synthesis method, which we argue will be crucial for rational design of n and
    p-type quaternary half-Heusler thermoelectrics.
  description_type: abstract
  lang: und

## Creator

- name: Illia Serhiienko
  role: author
  orcid: https://orcid.org/0000-0002-3072-9412
  organization: National Institute for Materials Science
- name: Michael Parzer
  role: author
- name: Fabian Garmroudi
  role: author
- name: Andrei Novitskii
  role: author
  orcid: https://orcid.org/0000-0002-7304-806X
  organization: National Institute for Materials Science
- name: Naohito Tsujii
  role: author
  orcid: https://orcid.org/0000-0002-6181-5911
  organization: National Institute for Materials Science
- name: Tarachand
  role: author
- name: Ernst Bauer
  role: author
- name: Yuri Grin
  role: author
- name: Takao Mori
  role: author
  orcid: https://orcid.org/0000-0003-2682-1846
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: Royal Society of Chemistry (RSC)

## Managing organization



## Keyword

- subject: thermoelectric
  schema: not_defined

## Rights

- identifier: cc-by-nc-3.0

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of Materials Chemistry A
  issn: '20507488'
  volume: '13'
  issue: '20'
  start_page: 15268
  end_page: 15277

## Conference



## Related item



## Funding

- identifier: JPMJMI19A1
  funder_name: JST-Mirai Program
- identifier: JPMJSP2124
  funder_name: Support for Pioneering Research Initiated by the Next Generation

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## Fileset

- id: 657cbcff-bf19-45eb-a03d-0de786212237
  filename: Journal of Materials Chemistry A---Pivotal Role of Sb Vacancies in Quaternary
    Half-Heusler Thermoelectrics.pdf
  content_type: application/pdf
  size: 1783127
  md5: 4cd5517c085f3495ac69e3358cbd15b2

## Thumbnail

fileset_id: 657cbcff-bf19-45eb-a03d-0de786212237
filename: Journal of Materials Chemistry A---Pivotal Role of Sb Vacancies in Quaternary
  Half-Heusler Thermoelectrics.pdf