Understanding the Band Engineering in Mg2Si-Based Systems from Wannier-Orbital Analysis
文献类型：期刊论文
| 作者 | Tan, Xiaojian; Yin, Yinong; Hu, Haoyang; Xiao, Yukun; Guo, Zhe; Zhang, Qiang; Wang, Hongxiang; Liu, Guo-Qiang; Jiang, Jun |
| 刊名 | ANNALEN DER PHYSIK
 |
| 出版日期 | 2020 |
| 关键词 | INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS THERMOELECTRIC PROPERTIES EFFICIENCY |
| DOI | 10.1002/andp.201900543 |
| 英文摘要 | The Mg(2)Si1-xSn(x) solid solution is one of the most representative examples of band engineering, in which the thermoelectric performance is significantly improved by the conduction band convergence. The mechanism behind it is simply explained by the chemical differences between Si and Sn. Here a systematically theoretical study is reported based on Wannier function analysis. It is revealed that the band convergence in Mg(2)Si1-xSn(x) is actually driven by the variation of lattice constant, since the heavy and light conduction valleys have different dependence on the bonding length. Alternatively, the band engineering can also be achieved by introducing cation dopants to tune the relative strength of the two chemical bonds directly. In Mg2-xSr(x)Si, a similar band convergence to Mg(2)Si1-xSn(x) is predicted by the band structure calculations. This work provides an insightful understanding of the band convergence in Mg2Si-based materials, and it enables a more efficient and plentiful design for experimental studies. |
| 学科主题 | Physics |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/19660]  |
| 专题 | 2020专题 2020专题_期刊论文 |
| 作者单位 | 1.Liu, GQ 2.Jiang, J (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Peoples R China. 3.Jiang, J (corresponding author), Univ Chinese Acad Sci, Ningbo Coll Mat Engn, Ningbo 315201, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Tan, Xiaojian,Yin, Yinong,Hu, Haoyang,et al. Understanding the Band Engineering in Mg2Si-Based Systems from Wannier-Orbital Analysis[J]. ANNALEN DER PHYSIK,2020. |
| APA | Tan, Xiaojian.,Yin, Yinong.,Hu, Haoyang.,Xiao, Yukun.,Guo, Zhe.,...&Jiang, Jun.(2020).Understanding the Band Engineering in Mg2Si-Based Systems from Wannier-Orbital Analysis.ANNALEN DER PHYSIK. |
| MLA | Tan, Xiaojian,et al."Understanding the Band Engineering in Mg2Si-Based Systems from Wannier-Orbital Analysis".ANNALEN DER PHYSIK (2020). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。