# Modulating phonon dynamics: tailoring lattice vibrations to enhance thermoelectric efficiency in Mg3(Sb, Bi)2 alloy

https://mdr.nims.go.jp/datasets/079d137a-12e5-4388-9873-57bf39c497e8

## File

- [Nature_Communications--Modulating phonon dynamics tailoring lattice vibrations to enhance thermoelectric efficiency in Mg3(Sb, Bi)2 alloy.pdf](https://mdr.nims.go.jp/filesets/6db7e748-28f0-4834-91dc-048fc544bb31/download) ([Detail](https://mdr.nims.go.jp/filesets/6db7e748-28f0-4834-91dc-048fc544bb31.md))

## Id

079d137a-12e5-4388-9873-57bf39c497e8

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-12-12T09:33:45.581703Z

## Updated at

2025-12-15T01:24:14.714328Z

## Published at

2025-12-18T10:08:19.017944Z

## Doi



## First published url

https://doi.org/10.1038/s41467-025-65325-7

## Date published

2025-11-24

## Recorded date published



## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: 'Modulating phonon dynamics: tailoring lattice vibrations to enhance thermoelectric
    efficiency in Mg3(Sb, Bi)2 alloy'
  title_type: original
  lang: en

## Description

- description: Heat in crystalline materials is transported by phonons from lattice
    vibrations, and lattice thermal conductivity critically determines thermoelectric
    performance. Different from conventional approach that reduce thermal conductivity
    via extrinsic additives sacrificing electrical transport, here, we demonstrate
    a notable advancement in the n-type Mg3Sb1.5Bi0.5 by modulating phonon dynamics
    through lattice softening and simultaneously suppressing the phonon mean free
    path in a more localized manner while remaining compositionally invariant. Originating
    from Mg vacancies and derivative defects, elevated internal strain degrades bonding
    rigidity and localize phonons at the lattice-constant level, yielding an ultra-low
    thermal conductivity of 0.3 W m⁻¹ K⁻¹, close to the theoretical minimum. This
    intrinsic strategy, combined with electron concentration optimization, yields
    a ZTmax of 2.06 and an extraordinary ZTave of 1.58, exceeding state-of-the-art
    n-type materials. Furthermore, a single-leg generator and two-pair module deliver
    conversion efficiencies of 12.5% (ΔT = 440 K) and 7.4% (ΔT = 300 K), respectively,
    highlighting exceptional potential for waste heat recovery.
  description_type: abstract
  lang: en

## Creator

- name: Gang Wu
  role: author
  organization: National Institute for Materials Science
- name: Airan Li
  role: author
  orcid: https://orcid.org/0009-0004-7318-4821
  organization: National Institute for Materials Science
- name: Longquan Wang
  role: author
  orcid: https://orcid.org/0009-0009-9910-9770
  organization: National Institute for Materials Science
- name: Xinzhi Wu
  role: author
  organization: National Institute for Materials Science
- name: Xinyuan Wang
  role: author
  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: Springer Science and Business Media LLC

## Managing organization



## Keyword

- subject: thermoelectric
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by-nc-nd/4.0/
  date_licensed: 2025-11-24

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Nature Communications
  issn: '20411723'
  volume: '16'
  issue: '1'
  article_number: '10366'

## Conference



## Related item



## Funding

- identifier: JPMJMI19A1
  funder_name: MEXT | Japan Science and Technology Agency

## 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



## Software



## Custom property



## Fileset

- id: 6db7e748-28f0-4834-91dc-048fc544bb31
  filename: Nature_Communications--Modulating phonon dynamics tailoring lattice vibrations
    to enhance thermoelectric efficiency in Mg3(Sb, Bi)2 alloy.pdf
  content_type: application/pdf
  size: 3879230
  md5: 8109429cb060f3a87664453cf494742a

## Thumbnail

fileset_id: 6db7e748-28f0-4834-91dc-048fc544bb31
filename: Nature_Communications--Modulating phonon dynamics tailoring lattice vibrations
  to enhance thermoelectric efficiency in Mg3(Sb, Bi)2 alloy.pdf