Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide
The layered oxyselenide BiCuSeO was recently discovered to be a promising high thermoelectric material due to its intrinsically low thermal conductivity. However, the rather high electrical resistivity of undoped BiCuSeO may preclude its potential thermoelectric applications. Herein, we achieved enh...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-01-01
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| Series: | Materials & Design |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S0264127519307014 |
| _version_ | 1818498805841002496 |
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| author | Bo Feng Xingxing Jiang Zhao Pan Lei Hu Xiaoming Hu Peihai Liu Yang Ren Guangqiang Li Yawei Li Xi’an Fan |
| author_facet | Bo Feng Xingxing Jiang Zhao Pan Lei Hu Xiaoming Hu Peihai Liu Yang Ren Guangqiang Li Yawei Li Xi’an Fan |
| author_sort | Bo Feng |
| collection | DOAJ |
| description | The layered oxyselenide BiCuSeO was recently discovered to be a promising high thermoelectric material due to its intrinsically low thermal conductivity. However, the rather high electrical resistivity of undoped BiCuSeO may preclude its potential thermoelectric applications. Herein, we achieved enhanced thermoelectric performance in rare-earth Sm-doped BiCuSeO by the band structure engineering. The replacement of Bi3+ by Sm3+ leads to the improvement of electrical conductivity, from 34 S cm−1 for pristine BiCuSeO to 79 S cm−1 for that of Bi0.94Sm0.06CuSeO at 873 K. Coupled with the large Seebeck coefficient (251 μVK−1) and relatively low thermal conductivity (0.58 Wm−1K−1), the figure of merit ZT is significantly increased from 0.49 for pristine BiCuSeO to 0.74 for Bi0.94Sm0.06CuSeO at 873 K. According to the first-principles calculation, the enhanced thermoelectric properties was ascribed to the decreased band gap by the substitution of Sm. Upon 10%Sm substitution, the band gap of BiCuSeO decreases from 0.50 eV to 0.34 eV, which promotes the density of states near the Fermi level. The present study suggests that rare-earth element can be effective in modifying the band structure of BiCuSeO and thus improving its electronic transport properties. Keywords: Sm-doping, Thermoelectric properties, Band structure, First-principles calculation |
| first_indexed | 2024-12-10T20:20:36Z |
| format | Article |
| id | doaj.art-b088ecb0441a4521b0d15696077e407b |
| institution | Directory Open Access Journal |
| issn | 0264-1275 |
| language | English |
| last_indexed | 2024-12-10T20:20:36Z |
| publishDate | 2020-01-01 |
| publisher | Elsevier |
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| series | Materials & Design |
| spelling | doaj.art-b088ecb0441a4521b0d15696077e407b2022-12-22T01:35:03ZengElsevierMaterials & Design0264-12752020-01-01185Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenideBo Feng0Xingxing Jiang1Zhao Pan2Lei Hu3Xiaoming Hu4Peihai Liu5Yang Ren6Guangqiang Li7Yawei Li8Xi’an Fan9Key Laboratory for Ferrous Metallurgy and Resources Utilization of Ministry of Education, Wuhan University of Science and Technology, Wuhan, 430081, China; State Key Laboratory of Refractories and Metallurgy, Wuhan University of Science and Technology, Wuhan, 430081, China; National-Provincial Joint Engineering Research Center of High Temperature Materials and Lining Technology, Wuhan University of Science and Technology, Wuhan, 430081, ChinaInstitute of Physics and Chemistry, Chinese Academy of Sciences, Beijing, 100190, ChinaKey Laboratory for Ferrous Metallurgy and Resources Utilization of Ministry of Education, Wuhan University of Science and Technology, Wuhan, 430081, China; State Key Laboratory of Refractories and Metallurgy, Wuhan University of Science and Technology, Wuhan, 430081, China; National-Provincial Joint Engineering Research Center of High Temperature Materials and Lining Technology, Wuhan University of Science and Technology, Wuhan, 430081, China; Corresponding author. National-Provincial Joint Engineering Research Center of High Temperature Materials and Lining Technology, Wuhan University of Science and Technology, Wuhan, 430081, China.School of Materials Science and Engineering, Nanyang Technological University, Singapore, SingaporeKey Laboratory for Ferrous Metallurgy and Resources Utilization of Ministry of Education, Wuhan University of Science and Technology, Wuhan, 430081, China; State Key Laboratory of Refractories and Metallurgy, Wuhan University of Science and Technology, Wuhan, 430081, China; National-Provincial Joint Engineering Research Center of High Temperature Materials and Lining Technology, Wuhan University of Science and Technology, Wuhan, 430081, ChinaKey Laboratory for Ferrous Metallurgy and Resources Utilization of Ministry of Education, Wuhan University of Science and Technology, Wuhan, 430081, China; State Key Laboratory of Refractories and Metallurgy, Wuhan University of Science and Technology, Wuhan, 430081, China; National-Provincial Joint Engineering Research Center of High Temperature Materials and Lining Technology, Wuhan University of Science and Technology, Wuhan, 430081, ChinaX-Ray Science Division, Argonne National Laboratory, Argonne, Illinois, 60439, United StatesKey Laboratory for Ferrous Metallurgy and Resources Utilization of Ministry of Education, Wuhan University of Science and Technology, Wuhan, 430081, China; State Key Laboratory of Refractories and Metallurgy, Wuhan University of Science and Technology, Wuhan, 430081, ChinaState Key Laboratory of Refractories and Metallurgy, Wuhan University of Science and Technology, Wuhan, 430081, China; National-Provincial Joint Engineering Research Center of High Temperature Materials and Lining Technology, Wuhan University of Science and Technology, Wuhan, 430081, ChinaKey Laboratory for Ferrous Metallurgy and Resources Utilization of Ministry of Education, Wuhan University of Science and Technology, Wuhan, 430081, China; State Key Laboratory of Refractories and Metallurgy, Wuhan University of Science and Technology, Wuhan, 430081, China; National-Provincial Joint Engineering Research Center of High Temperature Materials and Lining Technology, Wuhan University of Science and Technology, Wuhan, 430081, China; Corresponding author. State key laboratory of refractories and metallurgy, Wuhan University of Science and Technology, Wuhan, 430081, China.The layered oxyselenide BiCuSeO was recently discovered to be a promising high thermoelectric material due to its intrinsically low thermal conductivity. However, the rather high electrical resistivity of undoped BiCuSeO may preclude its potential thermoelectric applications. Herein, we achieved enhanced thermoelectric performance in rare-earth Sm-doped BiCuSeO by the band structure engineering. The replacement of Bi3+ by Sm3+ leads to the improvement of electrical conductivity, from 34 S cm−1 for pristine BiCuSeO to 79 S cm−1 for that of Bi0.94Sm0.06CuSeO at 873 K. Coupled with the large Seebeck coefficient (251 μVK−1) and relatively low thermal conductivity (0.58 Wm−1K−1), the figure of merit ZT is significantly increased from 0.49 for pristine BiCuSeO to 0.74 for Bi0.94Sm0.06CuSeO at 873 K. According to the first-principles calculation, the enhanced thermoelectric properties was ascribed to the decreased band gap by the substitution of Sm. Upon 10%Sm substitution, the band gap of BiCuSeO decreases from 0.50 eV to 0.34 eV, which promotes the density of states near the Fermi level. The present study suggests that rare-earth element can be effective in modifying the band structure of BiCuSeO and thus improving its electronic transport properties. Keywords: Sm-doping, Thermoelectric properties, Band structure, First-principles calculationhttp://www.sciencedirect.com/science/article/pii/S0264127519307014 |
| spellingShingle | Bo Feng Xingxing Jiang Zhao Pan Lei Hu Xiaoming Hu Peihai Liu Yang Ren Guangqiang Li Yawei Li Xi’an Fan Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide Materials & Design |
| title | Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide |
| title_full | Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide |
| title_fullStr | Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide |
| title_full_unstemmed | Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide |
| title_short | Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide |
| title_sort | preparation structure and enhanced thermoelectric properties of sm doped bicuseo oxyselenide |
| url | http://www.sciencedirect.com/science/article/pii/S0264127519307014 |
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