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説明:

Data mining from published papers can generate large experimental datasets that have been overlooked in computational materials informatics. We developed an open web system Starrydata2 to accelerate a comprehensive digitization of data of materials from as-reported plot images in published papers, without sample selection based on performance. By plotting results obtained from our dataset on experimental thermoelectric properties of 434 samples of rock-salt-type (PbTe-type) thermoelectric materials, we revealed differences in electronic structure of parent compounds PbTe, PbSe, PbS, and SnTe from just experimental data. We observed that the calculated Seebeck coefficients were fairly consistent with experimental data for n-type PbTe but not for p-type PbTe, indicating possible modifications in its valence-band electronic structure. We evaluated the electron relaxation time τel from 207 reported samples of n-type PbTe by combining calculations and experimental data. We found that τel is not a constant but varies by at least two orders of magnitude. Achieving long τel was suggested to be critical in increasing the thermoelectric figure of merit ZT.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: materials informatics, database, data curation, thermoelectric materials, first-principles calculation, electron relaxation time

刊行年月日: 2019-12-31

出版者: Informa UK Limited

掲載誌:

• Science and Technology of Advanced Materials (ISSN: 14686996) vol. 20 issue. 1 p. 511-520

研究助成金:

• Japan Science and Technology Agency “Materials Research by Information Integration” Initiative (MI2I) project of the Support Program for Starting Up Innovation Hub
• KAKENHI 16K14379
• Watanabe memorial foundation for the advancement of new technology H30-463

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1080/14686996.2019.1603885

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更新時刻: 2024-10-10 16:31:01 +0900

MDRでの公開時刻: 2024-10-10 16:31:01 +0900