# Strong Phonon Scattering and Enhanced Thermoelectric Performance in SrTiO3 Polycrystals by Simultaneous Hydrogen Substitution and Oxygen Vacancy Formation https://mdr.nims.go.jp/datasets/65090121-3f26-4fa2-8904-8f02ea9da779 ## File - [20250701-STOH-ACS Energymat-final.pdf](https://mdr.nims.go.jp/filesets/953f8f71-6919-41d1-822d-52312e2c2c5e/download) ([Detail](https://mdr.nims.go.jp/filesets/953f8f71-6919-41d1-822d-52312e2c2c5e.md)) ## Id 65090121-3f26-4fa2-8904-8f02ea9da779 ## Local identifier ## Visibility open_to_public ## State published ## Created at 2025-09-10T08:42:56.919604Z ## Updated at 2025-09-11T00:06:08.301700Z ## Published at 2026-07-24T23:28:03.384125Z ## Doi https://doi.org/10.48505/nims.5753 ## First published url https://doi.org/10.1021/acsaem.5c01610 ## Date published 2025-08-11 ## Recorded date published 2025-8-11 ## Resource type journal_article ## Manuscript type accepted_manuscript ## Collection ## Title - title: Strong Phonon Scattering and Enhanced Thermoelectric Performance in SrTiO3 Polycrystals by Simultaneous Hydrogen Substitution and Oxygen Vacancy Formation title_type: original lang: en ## Description - description: Reduction of lattice thermal conductivity (κlat) is one of the most critical strategies for achieving high thermoelectric energy conversion efficiency (ZT). SrTiO3 is regarded as an environmentally benign thermoelectric material. Complex cation-site defects in SrTiO3, such as those produced by heavy-mass rare-earth cation substitution and the formation of Sr vacancies, have been proven effective in reducing κlat. In this paper, we synthesized SrTiO3−x−δHxVOδ bulk polycrystals with complex anion-site defects, incorporating large amounts of both hydrogen anions (Hδ) and oxygen vacancies (VO), with the total concentration of x + δ controlled over a wide range from 0.16 to 0.40. As increasing x + δ values, κlat at 300 K largely decreased from 8.22 W/(mK) for pure SrTiO3 to 4.02 W/(mK) for SrTiO2.40H0.27VO0.13, which exhibited glass-like phonon transport. Both H and VO were found to contribute almost equally to phonon scattering, attributed to local structure distortions in Ti−O6 octahedra. In contrast, while the carrier activation rate of Hδ was nearly 100%, that of VO was only 23-27% in SrTiO3-x-δHxVOδ bulks, allowing the realization of low κlat and a high power factor (PF) even at high x + δ values. The highest ZT value of ~0.1 was obtained at 300 K for SrTiO2.73H0.16VO0.11, and further increased to 0.21 at 673 K for SrTiO2.60H0.27VO0.13. These findings demonstrate that anion-site defect engineering via mixed-anion substitution and vacancy formation is a promising strategy for further reducing Klat and enhancing the performance of thermoelectric oxides. description_type: abstract lang: und ## Creator - name: Xinyi He role: author - name: Takehito Komatsu role: author - name: Takayoshi Katase role: author orcid: https://orcid.org/0000-0002-2593-7487 - name: Terumasa Tadano role: author orcid: https://orcid.org/0000-0002-8132-2161 - name: Takashi Honda role: author orcid: https://orcid.org/0000-0003-4121-8957 - name: Masayoshi Miyazaki role: author orcid: https://orcid.org/0000-0003-4343-1137 - name: Masaaki Kitano role: author - name: Hidenori Hiramatsu role: author - name: Hideo Hosono role: author - name: Toshio Kamiya role: author ## Contact agent ## Publisher organization: American Chemical Society (ACS) ## Managing organization ## Keyword - subject: Thermoelectric material schema: not_defined - subject: Transition metal oxide schema: not_defined - subject: Hydrogen schema: not_defined - subject: Phonon transport schema: not_defined - subject: Carrier transport schema: not_defined ## Rights - description: "This document is the Accepted Manuscript version of a Published Work that appeared in final form in \r\nACS Applied Energy Materials, copyright © 2025 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acsaem.5c01610." identifier: http://rightsstatements.org/vocab/InC/1.0/ ## Other identifier(s) ## Data origin - data_origin_type: other ## Embargo start_date: 2025-07-25 end_date: 2026-07-25 ## Journal - title: ACS Applied Energy Materials issn: '25740962' volume: '8' issue: '15' start_page: 11447 end_page: 11455 ## Conference ## Related item ## Funding - identifier: JPMXP1122683430 funder_name: Ministry of Education, Culture, Sports, Science and Technology - funder_name: Murata Science and Education Foundation - identifier: 24K21671 funder_name: Japan Society for the Promotion of Science - identifier: JP20H00302 funder_name: Japan Society for the Promotion of Science - identifier: JP21H04612 funder_name: Japan Society for the Promotion of Science - identifier: JP22H01766 funder_name: Japan Society for the Promotion of Science - identifier: JP22H04964 funder_name: Japan Society for the Promotion of Science - identifier: JP22K18881 funder_name: Japan Society for the Promotion of Science - identifier: JP24H00376 funder_name: Japan Society for the Promotion of Science - funder_name: Kanagawa Institute of Industrial Science and Technology - funder_name: Institute of Science Tokyo ## 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: 953f8f71-6919-41d1-822d-52312e2c2c5e filename: 20250701-STOH-ACS Energymat-final.pdf content_type: application/pdf size: 4666852 md5: e08d55faba683fec41179b4a4abf98f6 ## Thumbnail fileset_id: 953f8f71-6919-41d1-822d-52312e2c2c5e filename: 20250701-STOH-ACS Energymat-final.pdf