Multiple-valley effect on modulation of thermoelectric properties of n-type ZrCuSiAs-structure oxyantimonides LnTSbO (Ln= lanthanides and T=Zn, Mn)
Thermoelectric properties of n-type LnTSbO (Ln = lanthanides and T = Zn, Mn) were firstly investigated by the first-principles method and the semi-classical Boltzmann theory. The results show that a multiple-valley structure appears around the bottom of conduction band. The valley with a high band d...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2019-03-01
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| Series: | Journal of Materiomics |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847818301254 |
| _version_ | 1797728544422363136 |
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| author | Yi Li Jian Liu Yu-Fei Chen Fu-Ning Wang Xin-Miao Zhang Xue-Jin Wang Ji-Chao Li Chun-Lei Wang |
| author_facet | Yi Li Jian Liu Yu-Fei Chen Fu-Ning Wang Xin-Miao Zhang Xue-Jin Wang Ji-Chao Li Chun-Lei Wang |
| author_sort | Yi Li |
| collection | DOAJ |
| description | Thermoelectric properties of n-type LnTSbO (Ln = lanthanides and T = Zn, Mn) were firstly investigated by the first-principles method and the semi-classical Boltzmann theory. The results show that a multiple-valley structure appears around the bottom of conduction band. The valley with a high band degeneracy consists of the bands with a weak band dispersion, leading to large magnitudes of the Seebeck coefficient but low electrical conductivity. The valley with a low band degeneracy is made up of the bands with an intense band dispersion, resulting in a high electrical conductivity but small magnitudes of the Seebeck coefficient. The thermoelectric properties are dominated by the energy difference, ΔE, between the valleys. The ΔE value of LnZnSbO linearly increases with the ionic radius of Ln. The thermoelectric properties are thus effectively modulated by varying the lanthanides. As a result, LnZnSbO (Ln = Ce-Nd) with the moderate values of ΔE shows a better thermoelectric performance. The multiple-valley effect is an effective way to modulate the thermoelectric properties of n-type LnTSbO. Keywords: Multiple-valley structure, Oxyantimonide, Thermoelectric, First principles |
| first_indexed | 2024-03-12T11:15:34Z |
| format | Article |
| id | doaj.art-40c5a3f5aa2e44ff8643d3325c1fd9a6 |
| institution | Directory Open Access Journal |
| issn | 2352-8478 |
| language | English |
| last_indexed | 2024-03-12T11:15:34Z |
| publishDate | 2019-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materiomics |
| spelling | doaj.art-40c5a3f5aa2e44ff8643d3325c1fd9a62023-09-02T02:06:21ZengElsevierJournal of Materiomics2352-84782019-03-01515155Multiple-valley effect on modulation of thermoelectric properties of n-type ZrCuSiAs-structure oxyantimonides LnTSbO (Ln= lanthanides and T=Zn, Mn)Yi Li0Jian Liu1Yu-Fei Chen2Fu-Ning Wang3Xin-Miao Zhang4Xue-Jin Wang5Ji-Chao Li6Chun-Lei Wang7School of Physics, Shandong University, Jinan 250100, ChinaCorresponding author.; School of Physics, Shandong University, Jinan 250100, ChinaSchool of Physics, Shandong University, Jinan 250100, ChinaSchool of Physics, Shandong University, Jinan 250100, ChinaSchool of Physics, Shandong University, Jinan 250100, ChinaSchool of Physics, Shandong University, Jinan 250100, ChinaCorresponding author.; School of Physics, Shandong University, Jinan 250100, ChinaSchool of Physics, Shandong University, Jinan 250100, ChinaThermoelectric properties of n-type LnTSbO (Ln = lanthanides and T = Zn, Mn) were firstly investigated by the first-principles method and the semi-classical Boltzmann theory. The results show that a multiple-valley structure appears around the bottom of conduction band. The valley with a high band degeneracy consists of the bands with a weak band dispersion, leading to large magnitudes of the Seebeck coefficient but low electrical conductivity. The valley with a low band degeneracy is made up of the bands with an intense band dispersion, resulting in a high electrical conductivity but small magnitudes of the Seebeck coefficient. The thermoelectric properties are dominated by the energy difference, ΔE, between the valleys. The ΔE value of LnZnSbO linearly increases with the ionic radius of Ln. The thermoelectric properties are thus effectively modulated by varying the lanthanides. As a result, LnZnSbO (Ln = Ce-Nd) with the moderate values of ΔE shows a better thermoelectric performance. The multiple-valley effect is an effective way to modulate the thermoelectric properties of n-type LnTSbO. Keywords: Multiple-valley structure, Oxyantimonide, Thermoelectric, First principleshttp://www.sciencedirect.com/science/article/pii/S2352847818301254 |
| spellingShingle | Yi Li Jian Liu Yu-Fei Chen Fu-Ning Wang Xin-Miao Zhang Xue-Jin Wang Ji-Chao Li Chun-Lei Wang Multiple-valley effect on modulation of thermoelectric properties of n-type ZrCuSiAs-structure oxyantimonides LnTSbO (Ln= lanthanides and T=Zn, Mn) Journal of Materiomics |
| title | Multiple-valley effect on modulation of thermoelectric properties of n-type ZrCuSiAs-structure oxyantimonides LnTSbO (Ln= lanthanides and T=Zn, Mn) |
| title_full | Multiple-valley effect on modulation of thermoelectric properties of n-type ZrCuSiAs-structure oxyantimonides LnTSbO (Ln= lanthanides and T=Zn, Mn) |
| title_fullStr | Multiple-valley effect on modulation of thermoelectric properties of n-type ZrCuSiAs-structure oxyantimonides LnTSbO (Ln= lanthanides and T=Zn, Mn) |
| title_full_unstemmed | Multiple-valley effect on modulation of thermoelectric properties of n-type ZrCuSiAs-structure oxyantimonides LnTSbO (Ln= lanthanides and T=Zn, Mn) |
| title_short | Multiple-valley effect on modulation of thermoelectric properties of n-type ZrCuSiAs-structure oxyantimonides LnTSbO (Ln= lanthanides and T=Zn, Mn) |
| title_sort | multiple valley effect on modulation of thermoelectric properties of n type zrcusias structure oxyantimonides lntsbo ln lanthanides and t zn mn |
| url | http://www.sciencedirect.com/science/article/pii/S2352847818301254 |
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