Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials
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, w...
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Online Access: | http://dx.doi.org/10.1080/14686996.2019.1603885 |
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doaj-f2fb910edebb44f7b95977e03eb854fe2020-11-25T03:48:07ZengTaylor & Francis GroupScience and Technology of Advanced Materials1468-69961878-55142019-12-0120151152010.1080/14686996.2019.16038851603885Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materialsYukari Katsura0Masaya Kumagai1Takushi Kodani2Mitsunori Kaneshige3Yuki Ando4Sakiko Gunji5Yoji Imai6Hideyasu Ouchi7Kazuki Tobita8Kaoru Kimura9Koji Tsuda10The University of TokyoRIKENThe University of TokyoX-Ability Co. LtdNational Institute for Materials Science (NIMS)The University of TokyoNational Institute for Materials Science (NIMS)The University of TokyoThe University of TokyoThe University of TokyoThe University of TokyoData 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.http://dx.doi.org/10.1080/14686996.2019.1603885materials informaticsdatabasedata curationthermoelectric materialsfirst-principles calculationelectron relaxation time |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Yukari Katsura Masaya Kumagai Takushi Kodani Mitsunori Kaneshige Yuki Ando Sakiko Gunji Yoji Imai Hideyasu Ouchi Kazuki Tobita Kaoru Kimura Koji Tsuda |
spellingShingle |
Yukari Katsura Masaya Kumagai Takushi Kodani Mitsunori Kaneshige Yuki Ando Sakiko Gunji Yoji Imai Hideyasu Ouchi Kazuki Tobita Kaoru Kimura Koji Tsuda Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials Science and Technology of Advanced Materials materials informatics database data curation thermoelectric materials first-principles calculation electron relaxation time |
author_facet |
Yukari Katsura Masaya Kumagai Takushi Kodani Mitsunori Kaneshige Yuki Ando Sakiko Gunji Yoji Imai Hideyasu Ouchi Kazuki Tobita Kaoru Kimura Koji Tsuda |
author_sort |
Yukari Katsura |
title |
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials |
title_short |
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials |
title_full |
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials |
title_fullStr |
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials |
title_full_unstemmed |
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials |
title_sort |
data-driven analysis of electron relaxation times in pbte-type thermoelectric materials |
publisher |
Taylor & Francis Group |
series |
Science and Technology of Advanced Materials |
issn |
1468-6996 1878-5514 |
publishDate |
2019-12-01 |
description |
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. |
topic |
materials informatics database data curation thermoelectric materials first-principles calculation electron relaxation time |
url |
http://dx.doi.org/10.1080/14686996.2019.1603885 |
work_keys_str_mv |
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