# Reduced thermal conductivity and enhanced TE performance in CrSb<sub>2</sub> via Fe-Bi co-substitution

https://mdr.nims.go.jp/datasets/d31d538a-175e-4308-904a-ecc125994654

## File

- [CrSb2 manuscript draft-290224-TM-f+Supplementary.docx](https://mdr.nims.go.jp/filesets/65ef3ad7-3552-4459-be6a-23caabeb3b13/download) ([Detail](https://mdr.nims.go.jp/filesets/65ef3ad7-3552-4459-be6a-23caabeb3b13.md))

## Id

d31d538a-175e-4308-904a-ecc125994654

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-10-05T11:36:14.537990Z

## Updated at

2024-10-08T07:30:07.916437Z

## Published at

2024-10-08T07:30:09.061740Z

## Doi

https://doi.org/10.48505/nims.4803

## First published url

https://doi.org/10.1088/1361-6528/ad6874

## Date published

2024-10-21

## Recorded date published

2024-10-21

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: Reduced thermal conductivity and enhanced TE performance in CrSb<sub>2</sub>
    via Fe-Bi co-substitution
  title_type: original
  lang: en

## Description

- description: The efficiency of thermoelectric (TE) technology relies on the performance
    of TE materials. Substitution with heavy elements is an effective strategy in
    TE for enhancing phonon scattering without much affecting electrical transport
    properties. However, selecting suitable dopants to achieve a high thermoelectric
    figure-of-merit (ZT) poses a significant challenge. Thus, in this study, the efficacy
    of combined (Fe and Bi) co-substitution in CrSb2 is investigated as a promising
    strategy to enhance ZT by lowering thermal conductivity. A series of co-substituted
    Cr1-xFexBiySb2-y (x = 0, 0.25, 0.50, 0.75, 1 and y = 0.10, 0.15, 0.20,0.25) samples
    were synthesized via furnace reaction followed by spark plasma sintering technique.
    Phase analysis and temperature dependence TE transport properties were systematically
    studied on synthesized samples. Furthermore, to analyze the impact of disorder
    induced by Bi/Fe substitution, electronic structure calculation was performed
    using the projector augmented-wave method. Notably, Cr0.75Fe0.25Bi0.15Sb1.85 exhibited
    a low thermal conductivity of ~ 2.5 W m-1 K-1 at 300 K, which reduced to half
    compared to that of pristine CrSb2 (~ 5 W m-1 K-1). This reduction is attributed
    to the introduction of significant mass fluctuations and point defects along with
    the presence of Bi at grain boundaries by co-substitution. Consequently, a remarkable
    90% enhancement in ZT (~0.021) at 350 K was achieved for Cr0.75Fe0.25Bi0.15Sb1.85
    compared to that of pristine CrSb2 (ZT~0.012). This study can provide valuable
    insights into the rational design of effective dopants in other TE materials also.
  description_type: abstract
  lang: und

## Creator

- name: Sahiba Bano
  role: author
  orcid: https://orcid.org/0009-0002-9154-657X
  organization: National Institute for Materials Science
- name: Shamim Sk
  role: author
- name: Takashi Aizawa
  role: author
  orcid: https://orcid.org/0000-0003-2357-5336
  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: IOP Publishing

## Managing organization



## Keyword

- subject: thermoelectric
  schema: not_defined

## Rights

- description: This is the version of the article before peer review or editing, as
    submitted by an author to Nanotechnology.  IOP Publishing Ltd is not responsible
    for any errors or omissions in this version of the manuscript or any version derived
    from it.  The Version of Record is available online at https://dx.doi.org/10.1088/1361-6528/ad6874
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Nanotechnology
  issn: '13616528'
  volume: '35'
  issue: '43'
  article_number: '435704'

## Conference



## Related item



## Funding

- identifier: JPMJMI19A1
  funder_name: JST-Mirai Program

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



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## Custom property



## Fileset

- id: 65ef3ad7-3552-4459-be6a-23caabeb3b13
  filename: CrSb2 manuscript draft-290224-TM-f+Supplementary.docx
  content_type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
  size: 2889565
  md5: 421d0ee52b658aa49c74bd7ed986f6f8

## Thumbnail

fileset_id: 65ef3ad7-3552-4459-be6a-23caabeb3b13
filename: CrSb2 manuscript draft-290224-TM-f+Supplementary.docx