# Defect Engineering of Bi2SeO2 Thermoelectrics
https://mdr.nims.go.jp/datasets/68364e10-199b-49de-9751-f05c07b3ef3e
## File
- [MDI-AFM-Defect Engineering of n-Type Bi2SeO2 Thermoelectrics1.pdf](https://mdr.nims.go.jp/filesets/c49df323-c36a-48ac-a600-33e951dffd85/download) ([Detail](https://mdr.nims.go.jp/filesets/c49df323-c36a-48ac-a600-33e951dffd85.md))
## Id
68364e10-199b-49de-9751-f05c07b3ef3e
## Local identifier
## Visibility
open_to_public
## State
published
## Created at
2025-11-08T15:30:33.927760Z
## Updated at
2025-11-11T02:26:52.026976Z
## Published at
2026-01-02T08:31:04.937510Z
## Doi
https://doi.org/10.48505/nims.5888
## First published url
https://doi.org/10.1002/adfm.202416509
## Date published
2024-12-29
## Recorded date published
2025-3
## Resource type
journal_article
## Manuscript type
accepted_manuscript
## Collection
## Title
- title: Defect Engineering of Bi2SeO2 Thermoelectrics
title_type: original
lang: en
## Description
- description: "Bi2SeO2 is a promising n-type semiconductor to pair with p-type BiCuSeO
in a thermoelectric (TE) device. The TE figure of merit zT and, therefore, the
device efficiency must be optimized by tuning the carrier concentration. However,
electron concentrations in self-doped n-type Bi2SeO2 span several orders of magnitude,
even in samples with same nominal compositions. Such unsystematic variations in
the electron concentration has a thermodynamic origin related to the variations
in native defect concentrations.\r\nIn this study, we use first-principles calculations
to show that the selenium vacancy, which is the source of n-type conductivity
in Bi2SeO2, varies by 1–2 orders of magnitude depending on the thermodynamic conditions.
We predict that the electron concentration can be enhanced by synthesizing under
more Se-poor conditions and/or at higher temperatures (TSSR), which promote the
formation of selenium vacancies without introducing extrinsic dopants. We validate
our computational predictions through solid-state synthesis of Bi2SeO2. We observe
more than two orders of magnitude increase in the electron concentration by solely\r\nadjusting
the synthesis conditions. Additionally, we reveal the significant effect of grain
boundary scattering on electron transport in Bi2SeO2, which is controlled by adjusting
TSSR. By simultaneously optimizing the electron concentration and mobility, we
achieve a zT of ∼0.2 at 773 K for self-doped n-type Bi2SeO2. Our study highlights
the need for careful control of thermodynamic growth conditions and demonstrates
TE performance improvement by varying synthesis parameters."
description_type: abstract
lang: und
## Creator
- name: Andrei Novitskii
role: author
orcid: https://orcid.org/0000-0002-7304-806X
organization: National Institute for Materials Science
- name: Michael Y. Toriyama
role: author
- name: Illia Serhiienko
role: author
orcid: https://orcid.org/0000-0002-3072-9412
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
- name: G. Jeffrey Snyder
role: author
- name: Prashun Gorai
role: author
## Contact agent
## Publisher
organization: Wiley
## Managing organization
## Keyword
- subject: thermoelectric
schema: not_defined
## Rights
- description: " This is the peer reviewed version of the following article: Andrei
Novitskii, Michael Y. Toriyama, Illia Serhiienko, Takao Mori, G. Jeffrey Snyder,
Prashun Gorai. Defect Engineering of Bi2SeO2 Thermoelectrics. Advanced Functional
Materials. 2024, 35 (10), 2416509, which has been published in final form at https://doi.org/10.1002/adfm.202416509.
This article may be used for non-commercial purposes in accordance with Wiley
Terms and Conditions for Use of Self-Archived Versions. This article may not be
enhanced, enriched or otherwise transformed into a derivative work, without express
permission from Wiley or by statutory rights under applicable legislation. Copyright
notices must not be removed, obscured or modified. The article must be linked
to Wiley’s version of record on Wiley Online Library and any embedding, framing
or otherwise making available the article or pages thereof by third parties from
platforms, services and websites other than Wiley Online Library must be prohibited."
identifier: http://rightsstatements.org/vocab/InC/1.0/
## Other identifier(s)
## Data origin
- data_origin_type: other
## Embargo
start_date: 2024-12-29
end_date: 2025-12-29
## Journal
- title: Advanced Functional Materials
issn: '16163028'
volume: '35'
issue: '10'
article_number: '2416509'
## Conference
## Related item
## Funding
- identifier: JPMJMI19A1
funder_name: Japan Science and Technology Agency
- identifier: JPMJMI19A1
funder_name: Japan Science and Technology Agency
- identifier: JPMJMI19A1
funder_name: Japan Science and Technology Agency
- identifier: JPMJSP2124
funder_name: Japan Science and Technology Agency
- identifier: JPMJSP2124
funder_name: Japan Science and Technology Agency
- identifier: JPMJSP2124
funder_name: Japan Science and Technology Agency
- identifier: DE‐SC0020347
funder_name: Office of Science
- identifier: 70NANB19H005
funder_name: Center for Hierarchical Materials Design
- identifier: 70NANB19H005
funder_name: Center for Hierarchical Materials Design
- identifier: DMR‐2102409
funder_name: Division of Materials Research
## 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: c49df323-c36a-48ac-a600-33e951dffd85
filename: MDI-AFM-Defect Engineering of n-Type Bi2SeO2 Thermoelectrics1.pdf
content_type: application/pdf
size: 4101336
md5: e85b4419299a0503bce439f4629154ff
## Thumbnail
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filename: MDI-AFM-Defect Engineering of n-Type Bi2SeO2 Thermoelectrics1.pdf