Zintl chemistry leading to ultralow thermal conductivity, semiconducting behavior, and high thermoelectric performance of hexagonal KBaBi
文献类型：期刊论文
| 作者 | Feng, Zhenzhen4,5; Fu, Yuhao2; Yan, Yuli5; Zhang, Yongsheng3,6; Singh, David J.1,4 |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2021-06-01 |
| 卷号 | 103 |
| ISSN号 | 2469-9950 |
| DOI | 10.1103/PhysRevB.103.224101 |
| 通讯作者 | Yan, Yuli(yanyl@henu.edu.cn) |
| 英文摘要 | We identify the ground state structure of the phase KBaBi using ab initio evolutionary structure search methods and demonstrate that the bonding of this compound leads to a combination of very low thermal conductivity and electronic properties that are favorable for thermoelectric performance. The structure is the hexagonal ZrBeSi-type structure, with the cubic half-Heusler structure as a higher-energy competing phase. The bonding of the hexagonal structure leads to strongly anharmonic vibrational properties, which underlie the low thermal conductivity. The calculated figure of merit is approximately ZT = 3 at 1000 K with optimized doping. This work underscores the use of chemical control of bonding to obtain low thermal conductivity and identifies a chemistry that achieves this. |
| WOS关键词 | HALF-HEUSLER ; AB-INITIO ; CRYSTAL ; TRANSPORT ; POWER |
| 资助项目 | National Science Foundation of China[12047518] ; National Science Foundation of China[11774347] ; National Science Foundation of China[11674083] ; China Postdoctoral Science Foundation[2020TQ0088] |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000657126400001 |
| 出版者 | AMER PHYSICAL SOC |
| 资助机构 | National Science Foundation of China ; China Postdoctoral Science Foundation |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/123847]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Yan, Yuli |
| 作者单位 | 1.Univ Missouri, Dept Chem, Columbia, MO 65211 USA 2.Jilin Univ, Coll Phys, Changchun 130012, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 4.Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA 5.Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China 6.Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Feng, Zhenzhen,Fu, Yuhao,Yan, Yuli,et al. Zintl chemistry leading to ultralow thermal conductivity, semiconducting behavior, and high thermoelectric performance of hexagonal KBaBi[J]. PHYSICAL REVIEW B,2021,103. |
| APA | Feng, Zhenzhen,Fu, Yuhao,Yan, Yuli,Zhang, Yongsheng,&Singh, David J..(2021).Zintl chemistry leading to ultralow thermal conductivity, semiconducting behavior, and high thermoelectric performance of hexagonal KBaBi.PHYSICAL REVIEW B,103. |
| MLA | Feng, Zhenzhen,et al."Zintl chemistry leading to ultralow thermal conductivity, semiconducting behavior, and high thermoelectric performance of hexagonal KBaBi".PHYSICAL REVIEW B 103(2021). |
入库方式： OAI收割
来源：合肥物质科学研究院
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