A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn
文献类型：期刊论文
| 作者 | Ye, Xianfeng3,4; Feng, Zhenzhen3,4; Xu, Yazhu3,4; Jian, Miaomiao3,4; Yan, Yuli3,4; Zhang, Yongsheng1,2; Zhao, Gaofeng3,4 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2021-05-13 |
| 卷号 | 125 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.1c01078 |
| 通讯作者 | Feng, Zhenzhen(zzfeng@henu.edu.cn) ; Zhao, Gaofeng(10110094@vip.henu.edu.cn) |
| 英文摘要 | We utilized density functional theory to systematically investigate the thermoelectric performance of two low-cost, environmentally friendly half-Heusler materials: CoNbSi and CoNbSn. It is interesting that relatively light CoNbSi exhibits a lower lattice thermal conductivity (4.89 W/(m @1000 K) than CoNbSn by solving the phonon Boltzmann transport equation, which is mainly due to strong anharmonicity and a large phonon scattering rate. From the calculated electronic structure, we find that band degeneracy near the valence band maximum can reach 12. Such large valence band degeneracy will lead to good electrical transport properties of p-type materials. Owing to the relatively low lattice thermal conductivity and the good electrical transport properties, the highest ZT value can reach 2.1 and 1.6 at 1000 K for p-type and n e CoNbSi, respectively, which implies that CoNbSi is a promising low-cost half-Heusler thermoelectric material. Our work not only provides a promising candidate for future experimental investigation but also provides a useful guide to seek and design new thermoelectric materials with strong anharmonicity and high band degeneracy. |
| WOS关键词 | HALF-HEUSLER COMPOUND ; 1ST-PRINCIPLES ; TEMPERATURE ; PERFORMANCE ; BAND |
| 资助项目 | National Natural Science Foundation of China[12047518] ; National Natural Science Foundation of China[11674083] ; China Postdoctoral Science Foundation[2020TQ0088] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000651787500050 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; China Postdoctoral Science Foundation |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/123753]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Feng, Zhenzhen; Zhao, Gaofeng |
| 作者单位 | 1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Peoples R China 3.Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China 4.Int Joint Res Lab New Energy Mat & Devices Henan, Kaifeng 475004, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ye, Xianfeng,Feng, Zhenzhen,Xu, Yazhu,et al. A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2021,125. |
| APA | Ye, Xianfeng.,Feng, Zhenzhen.,Xu, Yazhu.,Jian, Miaomiao.,Yan, Yuli.,...&Zhao, Gaofeng.(2021).A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn.JOURNAL OF PHYSICAL CHEMISTRY C,125. |
| MLA | Ye, Xianfeng,et al."A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn".JOURNAL OF PHYSICAL CHEMISTRY C 125(2021). |
入库方式： OAI收割
来源：合肥物质科学研究院
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