Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P
Summary: Thermoelectric materials convert waste heat into electric energy. Oxyselenide-based material, specifically, p-type BiCuSeO, is one of the most promising materials for these applications. There are numerous approaches to improve the heat-to-electricity conversion performance. Usually, these...
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| Format: | Article |
| Language: | English |
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Elsevier
2021-10-01
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| Series: | iScience |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2589004221011135 |
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| author | Khabib Yusupov Talgat Inerbaev Mikael Råsander Daria Pankratova Isabella Concina Andreas J. Larsson Alberto Vomiero |
| author_facet | Khabib Yusupov Talgat Inerbaev Mikael Råsander Daria Pankratova Isabella Concina Andreas J. Larsson Alberto Vomiero |
| author_sort | Khabib Yusupov |
| collection | DOAJ |
| description | Summary: Thermoelectric materials convert waste heat into electric energy. Oxyselenide-based material, specifically, p-type BiCuSeO, is one of the most promising materials for these applications. There are numerous approaches to improve the heat-to-electricity conversion performance. Usually, these approaches are applied individually, starting from the pure intrinsic material. Higher performance could, however, be reached by combining a few strategies simultaneously. In the current work, yttrium, niobium, and phosphorous substitutions on the bismuth sites in already bismuth-deficient Bi1-xCuSeO systems were investigated via density functional theory. The bismuth-deficient system was used as the reference system for further introduction of substitutional defects. The substitution with phosphorous showed a decrease of up to 40 meV (11%) in the energy gap between conduction and valence bands at the highest substitution concentration. Doping with niobium led to the system changing from a p-type to an n-type conductor, which provides a possible route to obtain n-type BiCuSeO systems. |
| first_indexed | 2024-12-20T02:34:18Z |
| format | Article |
| id | doaj.art-463fe0c585f84448869a01ad6b8e17d5 |
| institution | Directory Open Access Journal |
| issn | 2589-0042 |
| language | English |
| last_indexed | 2024-12-20T02:34:18Z |
| publishDate | 2021-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | iScience |
| spelling | doaj.art-463fe0c585f84448869a01ad6b8e17d52022-12-21T19:56:30ZengElsevieriScience2589-00422021-10-012410103145Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and PKhabib Yusupov0Talgat Inerbaev1Mikael Råsander2Daria Pankratova3Isabella Concina4Andreas J. Larsson5Alberto Vomiero6Institute of Physics, Chemistry and Biology (IFM), Linkoping University, 583 30, Linkoping, Sweden; Corresponding authorSobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk 630090, Russia; L. N. Gumilyov Eurasian National University, Nur-Sultan 010008, KazakhstanApplied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97 187 Luleå, SwedenExperimental Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97 187 Luleå, SwedenExperimental Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97 187 Luleå, SwedenApplied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97 187 Luleå, SwedenExperimental Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97 187 Luleå, Sweden; Department of Molecular Sciences and Nanosystems, Ca’ Foscari University of Venice, Via Torino 155, 30172 Venezia Mestre, Italy; Corresponding authorSummary: Thermoelectric materials convert waste heat into electric energy. Oxyselenide-based material, specifically, p-type BiCuSeO, is one of the most promising materials for these applications. There are numerous approaches to improve the heat-to-electricity conversion performance. Usually, these approaches are applied individually, starting from the pure intrinsic material. Higher performance could, however, be reached by combining a few strategies simultaneously. In the current work, yttrium, niobium, and phosphorous substitutions on the bismuth sites in already bismuth-deficient Bi1-xCuSeO systems were investigated via density functional theory. The bismuth-deficient system was used as the reference system for further introduction of substitutional defects. The substitution with phosphorous showed a decrease of up to 40 meV (11%) in the energy gap between conduction and valence bands at the highest substitution concentration. Doping with niobium led to the system changing from a p-type to an n-type conductor, which provides a possible route to obtain n-type BiCuSeO systems.http://www.sciencedirect.com/science/article/pii/S2589004221011135Energy ResourcesThermal propertyEnergy materials |
| spellingShingle | Khabib Yusupov Talgat Inerbaev Mikael Råsander Daria Pankratova Isabella Concina Andreas J. Larsson Alberto Vomiero Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P iScience Energy Resources Thermal property Energy materials |
| title | Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P |
| title_full | Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P |
| title_fullStr | Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P |
| title_full_unstemmed | Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P |
| title_short | Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P |
| title_sort | improved thermoelectric performance of bi deficient bicuseo material doped with nb y and p |
| topic | Energy Resources Thermal property Energy materials |
| url | http://www.sciencedirect.com/science/article/pii/S2589004221011135 |
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