Effect of group-3 elements doping on promotion of in-plane Seebeck coefficient of n-type Mg3Sb2
Mg3Sb2-based alloys are promising thermoelectric materials with a reasonably low thermal conductivity. However, their electrical transport property is usually limited by the low carrier concentration. Mg3Sb2 has a multi-valley conduction band with a six-fold degeneracy, benefiting n-type thermoelect...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-06-01
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| Series: | Journal of Materiomics |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847820300058 |
| _version_ | 1797723542720086016 |
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| author | Chengliang Xia Juan Cui Yue Chen |
| author_facet | Chengliang Xia Juan Cui Yue Chen |
| author_sort | Chengliang Xia |
| collection | DOAJ |
| description | Mg3Sb2-based alloys are promising thermoelectric materials with a reasonably low thermal conductivity. However, their electrical transport property is usually limited by the low carrier concentration. Mg3Sb2 has a multi-valley conduction band with a six-fold degeneracy, benefiting n-type thermoelectric performance. Recently, n-type Y-doped Mg3Sb1.5Bi0.5 and Sc-doped Mg3Sb2Mg3Bi2 alloys show a large figure of merit (ZT). In this paper, the doping effect of group-3 and chalcogen elements on the electronic structures and electrical transport properties of Mg3Sb2 was investigated via the first-principles calculations. Chalcogen elements have a slight effect on the electronic structure, and Te-doped Mg3Sb2 shows better normalized power factors in both the out-of-plane and in-plane directions, compared to the S-doped and Se-doped systems. Distinctly different doping effects appear in Mg3Sb2 doped with group-3 elements. A increased density of states near the bottom of the conduction band can be induced by Sc or Y. Sc-doped and Y-doped Mg3Sb2 show higher normalized power factors along the in-plane direction than those doped with chalcogens. Keywords: Thermoelectric materials, Mg3Sb2-based alloys, group-3 elements, n-type dopants |
| first_indexed | 2024-03-12T10:04:18Z |
| format | Article |
| id | doaj.art-5763d363893745f6877ba61588ee2a3b |
| institution | Directory Open Access Journal |
| issn | 2352-8478 |
| language | English |
| last_indexed | 2024-03-12T10:04:18Z |
| publishDate | 2020-06-01 |
| publisher | Elsevier |
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| series | Journal of Materiomics |
| spelling | doaj.art-5763d363893745f6877ba61588ee2a3b2023-09-02T11:23:28ZengElsevierJournal of Materiomics2352-84782020-06-0162274279Effect of group-3 elements doping on promotion of in-plane Seebeck coefficient of n-type Mg3Sb2Chengliang Xia0Juan Cui1Yue Chen2Department of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, ChinaDepartment of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, ChinaDepartment of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China; HKU Zhejiang Institute of Research and Innovation, 1623 Dayuan Road, Lin An, 311305, China; Corresponding author. Department of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China.Mg3Sb2-based alloys are promising thermoelectric materials with a reasonably low thermal conductivity. However, their electrical transport property is usually limited by the low carrier concentration. Mg3Sb2 has a multi-valley conduction band with a six-fold degeneracy, benefiting n-type thermoelectric performance. Recently, n-type Y-doped Mg3Sb1.5Bi0.5 and Sc-doped Mg3Sb2Mg3Bi2 alloys show a large figure of merit (ZT). In this paper, the doping effect of group-3 and chalcogen elements on the electronic structures and electrical transport properties of Mg3Sb2 was investigated via the first-principles calculations. Chalcogen elements have a slight effect on the electronic structure, and Te-doped Mg3Sb2 shows better normalized power factors in both the out-of-plane and in-plane directions, compared to the S-doped and Se-doped systems. Distinctly different doping effects appear in Mg3Sb2 doped with group-3 elements. A increased density of states near the bottom of the conduction band can be induced by Sc or Y. Sc-doped and Y-doped Mg3Sb2 show higher normalized power factors along the in-plane direction than those doped with chalcogens. Keywords: Thermoelectric materials, Mg3Sb2-based alloys, group-3 elements, n-type dopantshttp://www.sciencedirect.com/science/article/pii/S2352847820300058 |
| spellingShingle | Chengliang Xia Juan Cui Yue Chen Effect of group-3 elements doping on promotion of in-plane Seebeck coefficient of n-type Mg3Sb2 Journal of Materiomics |
| title | Effect of group-3 elements doping on promotion of in-plane Seebeck coefficient of n-type Mg3Sb2 |
| title_full | Effect of group-3 elements doping on promotion of in-plane Seebeck coefficient of n-type Mg3Sb2 |
| title_fullStr | Effect of group-3 elements doping on promotion of in-plane Seebeck coefficient of n-type Mg3Sb2 |
| title_full_unstemmed | Effect of group-3 elements doping on promotion of in-plane Seebeck coefficient of n-type Mg3Sb2 |
| title_short | Effect of group-3 elements doping on promotion of in-plane Seebeck coefficient of n-type Mg3Sb2 |
| title_sort | effect of group 3 elements doping on promotion of in plane seebeck coefficient of n type mg3sb2 |
| url | http://www.sciencedirect.com/science/article/pii/S2352847820300058 |
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