# Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X = P, As, Sb, Bi)

https://mdr.nims.go.jp/datasets/7f3038bd-d77c-46fd-aaa4-3675f76130bd

## File

- [Main.pdf](https://mdr.nims.go.jp/filesets/2d9d16a9-94e2-4254-ba29-77fabc9e548e/download) ([Detail](https://mdr.nims.go.jp/filesets/2d9d16a9-94e2-4254-ba29-77fabc9e548e.md))

## Id

7f3038bd-d77c-46fd-aaa4-3675f76130bd

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-04-04T03:22:56.096531Z

## Updated at

2026-01-24T03:30:21.586895Z

## Published at

2026-01-24T01:53:33.018596Z

## Doi

https://doi.org/10.48505/nims.4467

## First published url

https://doi.org/10.1016/j.mtphys.2024.101340

## Date published

2024-01-25

## Recorded date published

2024-2

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Role of atypical temperature-responsive lattice thermal transport on the
    thermoelectric properties of antiperovskites Mg3XN (X = P, As, Sb, Bi)
  title_type: original
  lang: en

## Description

- description: Antiperovskite materials have garnered significant attention due to
    their rich array of physical properties. In this study, we undertake a theoretical
    exploration into the phase stabilities, and the thermal and electronic transport
    properties of magnesium-based antiperovskite Mg3XN (X = P, As, Sb, and Bi) based
    on density functional theory (DFT) calculations, aiming at designing promising
    thermoelectric materials. The Mg3PN and Mg3AsN possess potential lattice distortion
    and strong quartic anharmonicity associated with the tilting displacement of Mg6N
    octahedra. After phonon renormalization, the thermal conductivity of Mg3PN and
    Mg3AsN exhibits relatively subdued temperature responsiveness with T^{-0.47} and
    T^{-0.62}, respectively. Of note, the thermal conductivity of Mg3BiN drops the
    lowest at 900 K because of its distinctive rattle-dominated flat vibrational modes
    and strong temperature responsiveness with T^{-0.96}, despite having a high initial
    value. Moreover, the combination of multiple degeneracy pockets and lighter dispersion
    band edges in Mg3XN ensures high Seebeck coefficient and impressive electronic
    conductivity, respectively. Ultimately, Mg3BiN achieves the optimal power factor,
    guaranteeing its excellent thermoelectric performance with the ZT values of 1.03
    and 1.01 for n-type and p-type at 900 K, respectively. Our findings shed light
    on the significant impact of unconventional temperature-responsive lattice thermal
    conductivity on thermoelectric materials for high-temperature applications.
  description_type: abstract
  lang: und

## Creator

- name: Jincheng Yue
  role: author
- name: Yanhui Liu
  role: author
- name: Wenling Ren
  role: author
- name: Shuyao Lin
  role: author
- name: Chen Shen
  role: author
- name: Harish Kumar Singh
  role: author
- name: Tian Cui
  role: author
- name: Terumasa Tadano
  role: author
  orcid: https://orcid.org/0000-0002-8132-2161
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Hongbin Zhang
  role: author

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: Antiperovskite
  schema: not_defined
- subject: First-principles calculation
  schema: not_defined
- subject: Four-phonon scattering
  schema: not_defined
- subject: Self-consistent phonon theory
  schema: not_defined
- subject: Thermoelectric properties
  schema: not_defined
- subject: Anharmonicity
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2024-01-24
end_date: 2026-01-24

## Journal

- title: Materials Today Physics
  issn: '25425293'
  volume: '41'
  article_number: '101340'

## Conference



## Related item



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## 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: 2d9d16a9-94e2-4254-ba29-77fabc9e548e
  filename: Main.pdf
  content_type: application/pdf
  size: 46002705
  md5: cc23e38169d7da31feab2df6934405d5

## Thumbnail

fileset_id: 2d9d16a9-94e2-4254-ba29-77fabc9e548e
filename: Main.pdf