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First-principles calculation of electronic density of states and Seebeck coefficient in transition-metal-doped Si-Ge alloys
- Publication Year :
- 2020
-
Abstract
- High $ZT$ value and large Seebeck coefficient have been reported in the nanostructured Fe-doped Si-Ge alloys. In this work, the large Seebeck coefficient in Fe-doped Si-Ge systems is qualitatively reproduced from the computed electronic density of states, where a hybrid functional, HSE06, is used for an exchange-correlation functional, as well as a special quasi-random structure (SQS) for a disordered atomic configuration. Furthermore, by replacing Fe with other transition metals, such as Mn, Co, Ni, Cu, Zn, and Au, a better dopant that produces a larger Seebeck coefficient in Si-Ge alloy systems is explored.<br />Comment: 6 pages
- Subjects :
- Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.2001.10191
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1016/j.ssc.2020.114115