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First-principles calculation of electronic density of states and Seebeck coefficient in transition-metal-doped Si-Ge alloys
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| Title: | First-principles calculation of electronic density of states and Seebeck coefficient in transition-metal-doped Si-Ge alloys |
| Authors: | Yamada, Ryo Browse this author →KAKEN DB | | Masago, Akira Browse this author | | Fukushima, Tetsuya Browse this author | | Shinya, Hikari Browse this author | | Nguyen, Tien Quang Browse this author | | Sato, Kazunori Browse this author |
| Keywords: | First-principles calculation | | Si-Ge alloys | | Seebeck coefficient |
| Issue Date: | Jan-2021 |
| Publisher: | Elsevier |
| Journal Title: | Solid state communications |
| Volume: | 323 |
| Start Page: | 114115 |
| Publisher DOI: | 10.1016/j.ssc.2020.114115 |
| 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 was qualitatively reproduced from the computed electronic density of states, where a hybrid functional, HSE06, was 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 dopant that produces a large Seebeck coefficient in Si-Ge alloy systems was explored. It was found that the Mn-doped system produces a large Seebeck coefficient comparable with the Fe-doped system. |
| Rights: | ©2021. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ | | http://creativecommons.org/licenses/by-nc-nd/4.0/ |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/86964 |
| Appears in Collections: | 工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 山田 亮
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