# Zinc Stabilized Cation Ordered Chalcopyrite Thin Film for Enhanced Thermoelectric Power Generation Near Room Temperature https://mdr.nims.go.jp/datasets/ed915a5d-b0e5-4cc6-9f56-a1b8a32c9282 ## File - [MDI-ACS Materials Letters--Zinc Stabilized Chalcopyrite CuFeS2 Thin Film for the Enhanced Thermoelectric Power Generation Near Room Temperature.pdf](https://mdr.nims.go.jp/filesets/29e90a68-aa65-4329-808a-e6bc2148e514/download) ([Detail](https://mdr.nims.go.jp/filesets/29e90a68-aa65-4329-808a-e6bc2148e514.md)) ## Id ed915a5d-b0e5-4cc6-9f56-a1b8a32c9282 ## Local identifier ## Visibility open_to_public ## State published ## Created at 2025-11-08T15:36:42.456647Z ## Updated at 2025-11-10T00:41:02.375077Z ## Published at 2026-01-25T05:23:44.022207Z ## Doi https://doi.org/10.48505/nims.5870 ## First published url https://doi.org/10.1021/acsmaterialslett.4c01898 ## Date published 2025-03-03 ## Recorded date published 2025-3-3 ## Resource type journal_article ## Manuscript type accepted_manuscript ## Collection ## Title - title: Zinc Stabilized Cation Ordered Chalcopyrite Thin Film for Enhanced Thermoelectric Power Generation Near Room Temperature title_type: original lang: en ## Description - description: Sulfides represent a significant family in thermoelectric materials for their low cost and promising performance. Sulfide thin films have been a very challenging topic due to the difficulty in finely controlling the composition. The fabrication of CuFeS2 thin film attracts researchers as CuFeS2 has been demonstrated to have a big potential in thermoelectricity and photovoltaic. Herein we reveal the newest finding of the Zn dopant to stabilize the chalcopyrite phase and suppress the reverse transformation back to wurtzite at high temperature in magnetron sputtered films. By increasing the Zn doping amount, the transformation temperature could be lowered and the majority carrier concentration could be optimized. Based on this principle, we obtained the chalcopyrite thin film by modulating the doping amount during co-deposition, and boosted the thin film’s thermoelectric properties to a power factor of 0.168 mW/m·K2 at room temperature and 0.285 mW/m·K2 at 523 K, which is multifold than the wurtzite CuFeS2 thin film. The dimensionless figure of merit was comparable to the bulk counterpart. It is highlighted that the phase transformation from wurtzite CuFeS2 to the chalcopyrite CuFeS2 driven by Zn substitution is demonstrated for the first time by synchrotron-based in situ X-ray diffraction and X-ray absorption fine structure measurements, giving deep insights into the isomeric structure of CuFeS2 and doping effects on the local structure. This work also opens up the possibility of applying the sputtered sulfide thin films for flexible thermoelectric and magnetic devices. The in-depth understanding of phase transformation between CuFeS2 polymorphs might be significant for the ternary I-III-S(Se/Te)2 compound film fabrication and the doping modulation in thermoelectrics, solar cells, and other energy conversion. description_type: abstract lang: und ## Creator - name: Hong Pang role: author orcid: https://orcid.org/0000-0002-9286-082X organization: National Institute for Materials Science - name: Cédric Bourgès role: author orcid: https://orcid.org/0000-0001-9056-0420 organization: National Institute for Materials Science - name: Naohito Tsujii role: author orcid: https://orcid.org/0000-0002-6181-5911 organization: National Institute for Materials Science - name: Jha Rajveer role: author orcid: https://orcid.org/0000-0002-9481-8705 organization: National Institute for Materials Science - name: Naoyuki Kawamoto role: author orcid: https://orcid.org/0000-0002-2022-3987 organization: National Institute for Materials Science - name: Fumihiko Ichihara role: author orcid: https://orcid.org/0000-0002-0274-1342 organization: National Institute for Materials Science - name: Takahiro Baba role: author - name: Tetsuya Baba role: author orcid: https://orcid.org/0000-0001-5820-3757 organization: National Institute for Materials Science - name: Naoki Sato role: author orcid: https://orcid.org/0000-0002-6429-0591 organization: National Institute for Materials Science - name: Yuichi Yamasaki role: author orcid: https://orcid.org/0000-0002-8560-3462 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: American Chemical Society (ACS) ## Managing organization ## Keyword - subject: thermoelectric schema: not_defined ## Rights - description: This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Materials Letters, 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/acsmaterialslett.4c01898. identifier: http://rightsstatements.org/vocab/InC/1.0/ ## Other identifier(s) ## Data origin - data_origin_type: other ## Embargo start_date: 2025-01-25 end_date: 2026-01-25 ## Journal - title: ACS Materials Letters issn: '26394979' volume: '7' issue: '3' start_page: 715 end_page: 723 ## Conference ## Related item ## Funding - identifier: JPMJMI19A1 funder_name: JST-Mirai Program ## 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: 29e90a68-aa65-4329-808a-e6bc2148e514 filename: MDI-ACS Materials Letters--Zinc Stabilized Chalcopyrite CuFeS2 Thin Film for the Enhanced Thermoelectric Power Generation Near Room Temperature.pdf content_type: application/pdf size: 2403243 md5: 341e198bf19f896c2f477cdad23d6a5c ## Thumbnail fileset_id: 29e90a68-aa65-4329-808a-e6bc2148e514 filename: MDI-ACS Materials Letters--Zinc Stabilized Chalcopyrite CuFeS2 Thin Film for the Enhanced Thermoelectric Power Generation Near Room Temperature.pdf