# Inverse‐Perovskite Ba<sub>3</sub><i>B</i>O (<i>B</i> = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity

https://mdr.nims.go.jp/datasets/dc29d4f8-df6b-4c9d-9ba1-eeb4bf54bec5

## File

- [Advanced Science - 2023 - He - Inverse‐Perovskite Ba3BO  B   Si and Ge  as a High Performance Environmentally Benign.pdf](https://mdr.nims.go.jp/filesets/e8e6de5c-1b33-4a73-a97b-19aea84fc5b3/download) ([Detail](https://mdr.nims.go.jp/filesets/e8e6de5c-1b33-4a73-a97b-19aea84fc5b3.md))

## Id

dc29d4f8-df6b-4c9d-9ba1-eeb4bf54bec5

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-08-09T07:07:04.041531Z

## Updated at

2024-08-30T07:30:40.446437Z

## Published at

2024-08-30T07:30:40.727333Z

## Doi



## First published url

https://doi.org/10.1002/advs.202307058

## Date published

2023-12-25

## Recorded date published

2024-3

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Inverse‐Perovskite Ba<sub>3</sub><i>B</i>O (<i>B</i> = Si and Ge) as a High
    Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal
    Conductivity
  title_type: original
  lang: en

## Description

- description: High energy conversion efficiency (ZT) of thermoelectric materials
    has been achieved in heavy metal chalcogenides, but the use of toxic Pb and/or
    Te is not preferred for wide applications of thermoelectricity. Here, high ZT
    is demonstrated in p-type inverse-perovskite Ba3BO (B = Si and Ge) without toxic
    elements. The negatively-charged B anion actively contributes to hole transport,
    and their highly dispersive bands with multiple valley degeneracy realize both
    high electronic conductivity and high Seebeck coefficient, resulting in high power
    factor (PF). In addition, extremely low lattice thermal conductivity (Klat) ~1.0-0.4
    W/(mK) at 300600 K is found in Ba3BO. The highly-distorted O-Ba6 octahedral framework
    with weak Ba-O ionic bonds provides low phonon velocity and strong phonon scattering
    in Ba3BO. As a consequence of high PF and low Klat, Ba3SiO (Ba3GeO) exhibits relatively
    high ZT = 0.16-0.84 (0.35-0.65) at T = 300-623 K (300-523 K). Finally, based on
    first-principles carrier and thermal transport calculations, maximum ZT is predicted
    to be 2.14 for Ba3SiO and 1.21 for Ba3GeO at T = 600 K by hole doping to optimize
    carrier concentration. The present results propose that inverse-perovskites would
    be a new class of environmentally benign high ZT thermoelectric materials.
  description_type: abstract
  lang: und

## Creator

- name: Xinyi He
  role: author
- name: Shigeru Kimura
  role: author
- name: Takayoshi Katase
  role: author
- name: Terumasa Tadano
  role: author
  orcid: https://orcid.org/0000-0002-8132-2161
  organization: National Institute for Materials Science
- name: Satoru Matsuishi
  role: author
  orcid: https://orcid.org/0000-0001-8905-0255
  organization: National Institute for Materials Science
- name: Makoto Minohara
  role: author
- name: Hidenori Hiramatsu
  role: author
- name: Hiroshi Kumigashira
  role: author
- name: Hideo Hosono
  role: author
- name: Toshio Kamiya
  role: author

## Contact agent



## Publisher

organization: Wiley

## Managing organization



## Keyword

- subject: Thermoelectric Material
  schema: not_defined
- subject: Inverse-Perovskite
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Advanced Science
  issn: '21983844'
  volume: '11'
  issue: '10'
  article_number: '2307058'

## Conference



## Related item



## Funding

- funder_name: Japan Society for the Promotion of Science

## 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: e8e6de5c-1b33-4a73-a97b-19aea84fc5b3
  filename: Advanced Science - 2023 - He - Inverse‐Perovskite Ba3BO  B   Si and Ge  as
    a High Performance Environmentally Benign.pdf
  content_type: application/pdf
  size: 2345127
  md5: d6c1f5063eb09770105df833d573a112

## Thumbnail

fileset_id: e8e6de5c-1b33-4a73-a97b-19aea84fc5b3
filename: Advanced Science - 2023 - He - Inverse‐Perovskite Ba3BO  B   Si and Ge  as
  a High Performance Environmentally Benign.pdf