Synergistic defect engineering for improving n-type NbFeSb thermoelectric performance through high-throughput computations
文献类型：期刊论文
| 作者 | Li, JY; Zhu, JB; Ti, ZY; Zhai, WY; Wei, LM; Zhang, C; Liu, PF; Zhang, YS |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY A
 |
| 出版日期 | 2022 |
| 卷号 | 10期号:46页码:24598-24610 |
| ISSN号 | 2050-7488 |
| DOI | 10.1039/d2ta07142h |
| 文献子类 | Article |
| 英文摘要 | The p-type NbFeSb half-Heusler compound has been proved to be a promising high-temperature thermoelectric material, and many works have been devoted to improving its properties. However, its corresponding n-type compound shows a fairly low ZT, which greatly hampers its realistic applications due to the asymmetrical performance in thermoelectric devices. In this work, we compute in a high-throughput manner a large amount of (intrinsic and extrinsic) defects in NbFeSb, and systematically investigate their effects on the n-type thermoelectric performance (electrical and thermal properties). For electrical properties, the intrinsic defects of Fe-Nb antisites and Fe-i interstitials have low formation energies, and their donor behavior is favorable for n-type conductivity. The extrinsic defects (such as Co-Nb and Pt-i), on the other hand, introducing strong resonant states slightly above the conduction band maximum, can greatly enhance the power factor (PF) of n-type: noticeably 2-3 times higher than that of the intrinsic NbFeSb compound. For thermal properties, the low-energy extrinsic defects of F/Cl/P/S substitution at Sb sites can significantly reduce the lattice thermal conductivity (lowered to 1.25 W m(-1) K-1 at 300 K) due to the large-disorder scatterings. Unfortunately, none of the defects simultaneously satisfy the three criteria for promising n-type NbFeSb thermoelectrics (having low formation energy, showing strong resonant states and depressing the lattice thermal conductivity). Therefore, we propose a synergistic defect strategy for those low-energy defects: some (Co-Nb or Pt-i) boosting the PF and others (F-Sb, Cl-Sb, S-Sb or P-Sb) suppressing the thermal conductivity. Our work benefits future experimental defect engineering of NbFeSb-based materials and paves the way to narrow the gap between the n- and p-type thermoelectric properties. |
| 电子版国际标准刊号 | 2050-7496 |
| 语种 | 英语 |
| WOS记录号 | WOS:000885649000001 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/299724]  |
| 专题 | 高能物理研究所_东莞分部 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Li, JY,Zhu, JB,Ti, ZY,et al. Synergistic defect engineering for improving n-type NbFeSb thermoelectric performance through high-throughput computations[J]. JOURNAL OF MATERIALS CHEMISTRY A,2022,10(46):24598-24610. |
| APA | Li, JY.,Zhu, JB.,Ti, ZY.,Zhai, WY.,Wei, LM.,...&Zhang, YS.(2022).Synergistic defect engineering for improving n-type NbFeSb thermoelectric performance through high-throughput computations.JOURNAL OF MATERIALS CHEMISTRY A,10(46),24598-24610. |
| MLA | Li, JY,et al."Synergistic defect engineering for improving n-type NbFeSb thermoelectric performance through high-throughput computations".JOURNAL OF MATERIALS CHEMISTRY A 10.46(2022):24598-24610. |
入库方式： OAI收割
来源：高能物理研究所
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