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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, Jingyu1,2; Zhu, Jianbo1,3; Ti, Zhuoyang1,4; Zhai, Wenya1; Wei, Liuming1,4; Zhang, Chi5; Liu, Peng-Fei6,7; Zhang, Yongsheng2
刊名JOURNAL OF MATERIALS CHEMISTRY A
出版日期2022-11-29
卷号10
ISSN号2050-7488
DOI10.1039/d2ta07142h
通讯作者Liu, Peng-Fei(pfliu@ihep.ac.cn) ; Zhang, Yongsheng(yshzhang@qfnu.edu.cn)
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.
WOS关键词HALF-HEUSLER COMPOUND ; INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; POINT-DEFECTS ; MICROSTRUCTURE ; ENHANCEMENT ; TRANSITION ; SCATTERING
资助项目National Natural Science Foundation of China[11774347] ; National Natural Science Foundation of China[12104458] ; Foshan (Southern China) Institute for New Materials[2021AYF25021] ; Key Scientific and Technological Project of Henan Province[212102210577]
WOS研究方向Chemistry ; Energy & Fuels ; Materials Science
语种英语
出版者ROYAL SOC CHEMISTRY
WOS记录号WOS:000885649000001
资助机构National Natural Science Foundation of China ; Foshan (Southern China) Institute for New Materials ; Key Scientific and Technological Project of Henan Province
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/131606]  
专题中国科学院合肥物质科学研究院
通讯作者Liu, Peng-Fei; Zhang, Yongsheng
作者单位1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China
2.Qufu Normal Univ, Adv Res Inst Multidisciplinary Sci, Qufu 273165, Shandong, Peoples R China
3.Harbin Inst Technol, State Key Lab Adv Welding & Joining, Harbin 150001, Peoples R China
4.Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Peoples R China
5.Henan Univ Technol, Coll Elect Engn, Zhengzhou 450001, Peoples R China
6.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
7.Spallat Neutron Source Sci Ctr, Dongguan 523803, Peoples R China
推荐引用方式
GB/T 7714		 Li, Jingyu,Zhu, Jianbo,Ti, Zhuoyang,et al. Synergistic defect engineering for improving n-type NbFeSb thermoelectric performance through high-throughput computations[J]. JOURNAL OF MATERIALS CHEMISTRY A,2022,10.
APA Li, Jingyu.,Zhu, Jianbo.,Ti, Zhuoyang.,Zhai, Wenya.,Wei, Liuming.,...&Zhang, Yongsheng.(2022).Synergistic defect engineering for improving n-type NbFeSb thermoelectric performance through high-throughput computations.JOURNAL OF MATERIALS CHEMISTRY A,10.
MLA Li, Jingyu,et al."Synergistic defect engineering for improving n-type NbFeSb thermoelectric performance through high-throughput computations".JOURNAL OF MATERIALS CHEMISTRY A 10(2022).

入库方式： OAI收割

来源：合肥物质科学研究院

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