First-principles study on band structures and electrical transports of doped-SnTe
Tin telluride is a thermoelectric material that enables the conversion of thermal energy to electricity. SnTe demonstrates a great potential for large-scale applications due to its lead-free nature and the similar crystal structure to PbTe. In this paper, the effect of dopants (i.e., Mg, Ca, Sr, Ba,...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2016-06-01
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| Series: | Journal of Materiomics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847816300272 |
| _version_ | 1797725533683843072 |
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| author | Xiao Dong Hulei Yu Wen Li Yanzhong Pei Yue Chen |
| author_facet | Xiao Dong Hulei Yu Wen Li Yanzhong Pei Yue Chen |
| author_sort | Xiao Dong |
| collection | DOAJ |
| description | Tin telluride is a thermoelectric material that enables the conversion of thermal energy to electricity. SnTe demonstrates a great potential for large-scale applications due to its lead-free nature and the similar crystal structure to PbTe. In this paper, the effect of dopants (i.e., Mg, Ca, Sr, Ba, Eu, Yb, Zn, Cd, Hg, and In) on the band structures and electrical transport properties of SnTe was investigated based on the first-principles density functional theory including spin–orbit coupling. The results show that Zn and Cd have a dominant effect of band convergence, leading to power factor enhancement. Indium induces obvious resonant states, while Hg-doped SnTe exhibits a different behavior with defect states locating slightly above the Fermi level. |
| first_indexed | 2024-03-12T10:32:38Z |
| format | Article |
| id | doaj.art-591a6e841730417fbd6776d56fcf4cee |
| institution | Directory Open Access Journal |
| issn | 2352-8478 |
| language | English |
| last_indexed | 2024-03-12T10:32:38Z |
| publishDate | 2016-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materiomics |
| spelling | doaj.art-591a6e841730417fbd6776d56fcf4cee2023-09-02T09:06:36ZengElsevierJournal of Materiomics2352-84782016-06-012215816410.1016/j.jmat.2016.05.007First-principles study on band structures and electrical transports of doped-SnTeXiao Dong0Hulei Yu1Wen Li2Yanzhong Pei3Yue Chen4Department 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, ChinaKey Laboratory of Advanced Civil Engineering Materials of Ministry of Education, School of Materials Science and Engineering, Tongji University, 4800 Caoan Road, Shanghai, 201804, ChinaKey Laboratory of Advanced Civil Engineering Materials of Ministry of Education, School of Materials Science and Engineering, Tongji University, 4800 Caoan Road, Shanghai, 201804, ChinaDepartment of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, ChinaTin telluride is a thermoelectric material that enables the conversion of thermal energy to electricity. SnTe demonstrates a great potential for large-scale applications due to its lead-free nature and the similar crystal structure to PbTe. In this paper, the effect of dopants (i.e., Mg, Ca, Sr, Ba, Eu, Yb, Zn, Cd, Hg, and In) on the band structures and electrical transport properties of SnTe was investigated based on the first-principles density functional theory including spin–orbit coupling. The results show that Zn and Cd have a dominant effect of band convergence, leading to power factor enhancement. Indium induces obvious resonant states, while Hg-doped SnTe exhibits a different behavior with defect states locating slightly above the Fermi level.http://www.sciencedirect.com/science/article/pii/S2352847816300272Thermoelectric materialsSnTeBand engineeringDoping |
| spellingShingle | Xiao Dong Hulei Yu Wen Li Yanzhong Pei Yue Chen First-principles study on band structures and electrical transports of doped-SnTe Journal of Materiomics Thermoelectric materials SnTe Band engineering Doping |
| title | First-principles study on band structures and electrical transports of doped-SnTe |
| title_full | First-principles study on band structures and electrical transports of doped-SnTe |
| title_fullStr | First-principles study on band structures and electrical transports of doped-SnTe |
| title_full_unstemmed | First-principles study on band structures and electrical transports of doped-SnTe |
| title_short | First-principles study on band structures and electrical transports of doped-SnTe |
| title_sort | first principles study on band structures and electrical transports of doped snte |
| topic | Thermoelectric materials SnTe Band engineering Doping |
| url | http://www.sciencedirect.com/science/article/pii/S2352847816300272 |
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