Enhanced electrical transport performance through cation site doping in Y-doped Mg3.2Sb2
| Autor: | Jiuxing Zhang, Yang Wang, Hongliang Liu, Yanqin Liu, Xin Zhang, Yangzhong Wang |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Chemical substance Dopant Doping Fermi level Metals and Alloys 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Thermoelectric materials 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials symbols.namesake Chemical physics Thermoelectric effect lcsh:TA401-492 Density of states symbols lcsh:Materials of engineering and construction. Mechanics of materials 0210 nano-technology Electronic band structure |
| Zdroj: | Journal of Materiomics, Vol 6, Iss 1, Pp 216-223 (2020) |
| ISSN: | 2352-8478 |
| DOI: | 10.1016/j.jmat.2019.12.007 |
| Popis: | Mg3Sb2-based alloys are promising thermoelectric materials through n-type doping in Mg-rich growth conditions to overcome their intrinsic p-type behavior. First principle calculations are employed to investigate the dopant formation energy and electronic structures of Y-doped Mg3Sb2. Results indicate that the Y atom is more favorable for substitution at the cation site. Simultaneously, the flattened band structure and increased density of state near the Fermi level of Y-doped Mg3Sb2 indicate an enhanced electronic transport performance. The carrier concentration rises to 5.31 × 1019 cm−3 at room temperature, resulting in a significant increased power factor for Mg3.17Y0.03Sb2. The available optimization of electrical transport contributes to excellent thermoelectric performance, and a peak ZT ∼0.83 at 773 K was achieved for Y concentration x = 0.03 in Mg3.2-xYxSb2. This work provides an alternative measure for optimizing the thermoelectric performance of n-type Mg3Sb2 alloys by cation site doping. Keywords: First principle calculations, n-type Mg3Sb2, Y doping, Thermoelectric performance |
| Databáze: | OpenAIRE |
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