# Thermoelectric properties of marcasite-type compounds MSb<sub>2</sub> (M = Ta, Nb): a combined experimental and computational study

https://mdr.nims.go.jp/datasets/8584c01a-0522-401c-bad4-f700863f2ac1

## File

- [MSb2_revised.pdf](https://mdr.nims.go.jp/filesets/5d3c04f1-4817-4065-9d3b-55b142bb1bfd/download) ([Detail](https://mdr.nims.go.jp/filesets/5d3c04f1-4817-4065-9d3b-55b142bb1bfd.md))
- [MSb2_SM.pdf](https://mdr.nims.go.jp/filesets/c21236e5-6c54-4ef8-aa79-ce5fe5e232d6/download) ([Detail](https://mdr.nims.go.jp/filesets/c21236e5-6c54-4ef8-aa79-ce5fe5e232d6.md))

## Id

8584c01a-0522-401c-bad4-f700863f2ac1

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-02-20T01:16:04.362314Z

## Updated at

2026-02-18T03:30:04.155900Z

## Published at

2026-02-18T00:29:33.378415Z

## Doi

https://doi.org/10.48505/nims.5332

## First published url

https://doi.org/10.1088/1361-648x/adb409

## Date published

2025-03-31

## Recorded date published

2025-3-31

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: 'Thermoelectric properties of marcasite-type compounds MSb<sub>2</sub> (M
    = Ta, Nb): a combined experimental and computational study'
  title_type: original
  lang: en

## Description

- description: 'Here, we investigate the thermoelectric properties of the marcasite-type
    compounds MSb<sub>2</sub> (M = Ta, Nb) in the temperature range of 310-730 K.
    These compounds were synthesized by a solid-state reaction followed by the spark
    plasma sintering process. The Rietveld refinement method confirms the monoclinic
    phase with space group C2/m for both compounds. The observed values of Seebeck
    coefficients exhibit non-monotonic behaviour in the studied temperature range,
    with the maximum magnitude of −14.4 and −22.7 &micro;V <sup>-1</sup>for TaSb<sub>2</sub>and
    NbSb<sub>2</sub>, respectively at &sim;444 K. The negative sign of S in the full
    temperature window signifies the n-type behaviour of these compounds. Both electrical
    and thermal conductivities show decreasing trends with increasing temperature.
    The experimentally observed thermoelectric properties are understood through the
    first-principles DFT and Boltzmann transport equation. A pseudogap in the density
    of states around the Fermi level characterizes the semimetallic behaviour of these
    compounds. The multi-band electron and hole pockets were found to be mainly responsible
    for the temperature dependence of transport properties. The experimental power
    factors are found to be &sim;0.09 and &sim;0.42 mW m<sup>-1</sup> K<sup>-2</sup>
    at 300 K for TaSb<sub>2</sub>and NbSb<sub>2</sub>, respectively. We found that
    there is much room for improvement of power factor by tuning carrier concentration.
    The DFT-based calculations predict the maximum possible power factors at fairly
    high doping concentrations. The present study suggests that the combined DFT and
    Boltzmann transport theory are found to be reasonably good at explaining the experimental
    transport properties, and moderate power factors are predicted. '
  description_type: abstract
  lang: und

## Creator

- name: Shamim Sk
  role: author
- name: Naoki Sato
  role: author
  orcid: https://orcid.org/0000-0002-6429-0591
- name: Takao Mori
  role: author
  orcid: https://orcid.org/0000-0003-2682-1846

## Contact agent



## Publisher

organization: IOP Publishing

## Managing organization



## Keyword

- subject: Thermoelectric properties
  schema: not_defined
- subject: density functional theory
  schema: not_defined
- subject: electronic structure
  schema: not_defined
- subject: electron and hole pockets
  schema: not_defined
- subject: semi-classical Boltzmann theory
  schema: not_defined
- subject: power factor
  schema: not_defined

## Rights

- description: 'This is the Accepted Manuscript version of an article accepted for
    publication in Journal of Physics: Condensed Matter.  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/10.1088/1361-648X/adb409.'
  identifier: https://creativecommons.org/licenses/by-nc-nd/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2025-02-18
end_date: 2026-02-18

## Journal

- title: 'Journal of Physics: Condensed Matter'
  issn: '09538984'
  volume: '37'
  issue: '13'
  article_number: '135701'

## Conference



## Related item



## Funding

- identifier: JPMJMI19A1
  funder_name: Japan Science and Technology Corporation

## Instrument



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## Measurement method



## Specimen



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## Fileset

- id: 5d3c04f1-4817-4065-9d3b-55b142bb1bfd
  filename: MSb2_revised.pdf
  content_type: application/pdf
  size: 1672279
  md5: 266730e95292c411b37926e662f26940
- id: c21236e5-6c54-4ef8-aa79-ce5fe5e232d6
  filename: MSb2_SM.pdf
  content_type: application/pdf
  size: 783567
  md5: f440d817bb4277e57d1874319303fad7

## Thumbnail

fileset_id: c21236e5-6c54-4ef8-aa79-ce5fe5e232d6
filename: MSb2_SM.pdf