Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry
文献类型：期刊论文
| 作者 | Guo, Shuping1,3,4; Anand, Shashwat3; Brod, Madison K.3; Zhang, Yongsheng2,4; Snyder, G. Jeffrey3 |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY A
 |
| 出版日期 | 2021-12-22 |
| ISSN号 | 2050-7488 |
| DOI | 10.1039/d1ta09377k |
| 通讯作者 | Zhang, Yongsheng(yshzhang@theory.issp.ac.cn) ; Snyder, G. Jeffrey(jeff.snyder@northwestern.edu) |
| 英文摘要 | Semiconducting half-Heusler (HH, XYZ) phases are promising thermoelectric materials owing to their versatile electronic properties. Because the valence band of half-Heusler phases benefits from the valence band extrema at several high-symmetry points in the Brillouin zone (BZ), it is possible to engineer better p-type HH materials through band convergence. However, the thermoelectric studies of n-type HH phases have been lagging behind since the conduction band minimum is always at the same high-symmetry point (X) in the BZ, giving the impression that there is little opportunity for band engineering. Here we study the n-type orbital phase diagram of 69 HH compounds, and show that there are two competing conduction bands with very different effective masses actually at the same X point in the BZ, which can be engineered to be converged. The two conduction bands are dominated by the d orbitals of X and Y atoms, respectively. The energy offset between the two bands depends on the difference in the electron configuration and electronegativity of the X and Y atoms. Based on the orbital phase diagram, we provide the strategy to engineer the conduction band convergence by mixing the HH compounds with the reverse band offsets. We demonstrate the strategy by alloying VCoSn and TaCoSn. The V0.5Ta0.5CoSn solid solution is predicted to have high conduction band convergence and corresponding significantly larger density-of-states effective mass than either VCoSn or TaCoSn. Our work indicates that analyzing the orbital character of band edges provides new insight into engineering thermoelectric performance of HH compounds. |
| WOS关键词 | PERFORMANCE ; PREDICTION |
| 资助项目 | National Natural Science Foundation of China[11774347] ; NSF-DMREF[1729487] ; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE)[DE-AC02-76SF00515] ; China Scholarship Council (CSC) |
| WOS研究方向 | Chemistry ; Energy & Fuels ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000742081600001 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | National Natural Science Foundation of China ; NSF-DMREF ; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE) ; China Scholarship Council (CSC) |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/127095]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Zhang, Yongsheng; Snyder, G. Jeffrey |
| 作者单位 | 1.Leibniz IFW Dresden, Inst Theoret Solid State Phys, D-01069 Dresden, Germany 2.Qufu Normal Univ, Adv Res Inst Multidisciplinary Sci, Qufu 273165, Shandong, Peoples R China 3.Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA 4.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Guo, Shuping,Anand, Shashwat,Brod, Madison K.,et al. Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry[J]. JOURNAL OF MATERIALS CHEMISTRY A,2021. |
| APA | Guo, Shuping,Anand, Shashwat,Brod, Madison K.,Zhang, Yongsheng,&Snyder, G. Jeffrey.(2021).Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry.JOURNAL OF MATERIALS CHEMISTRY A. |
| MLA | Guo, Shuping,et al."Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry".JOURNAL OF MATERIALS CHEMISTRY A (2021). |
入库方式： OAI收割
来源：合肥物质科学研究院
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