Significantly improved thermal stability and thermoelectric performance of Cu-deficient Cu4-d Ga4Te8 (delta=1.12) chalcogenides through addition of Sb
文献类型：期刊论文
| 作者 | Cui, JL; Zhu, JH; Han, ZK; Luo, Y |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY A
 |
| 出版日期 | 2018 |
| 卷号 | 6期号:26页码:12672-12681 |
| 关键词 | TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET CHALCOPYRITE CUGATE2 BULK THERMOELECTRICS CRYSTAL-STRUCTURE SOLID-SOLUTIONS PHASE-DIAGRAM THIN-FILMS CONDUCTIVITY BAND |
| ISSN号 | 2050-7488 |
| DOI | 10.1039/c8ta04379e |
| 文献子类 | 期刊论文 |
| 英文摘要 | Our previous work demonstrated that the ternary Cu18Ga25Te50 compound is a good thermoelectric candidate. However, its thermal stability is unsatisfactory, which suppresses the improvement of thermoelectric performance at high temperatures. In this work, we have tuned the chemical composition through the addition of Sb to the Cu-deficient Cu4-Ga4Te8 ( = 1.12) compound. The first-principles calculations reveal that Sb prefers the Te site, and the replaced Te occupies the copper vacancy (Te-VCu) in Cu4-Ga4SbxTe8. These occupancies enable the creation of Sb-Te bonds with higher bond dissociation energies; hence the thermal stability increases, and the lattice thermal conductivity reduces at high temperatures significantly. Besides, the defect Te-VCu contributes to the formation of impurity levels within the gap, which narrows the bandgap, and also increases the density of states in the vicinity of the Fermi level (E-f). Accordingly, the Hall carrier concentration is enhanced by more than one order of magnitude compared with that in Sb-free Cu4-Ga4Te8. As a result, the highest thermoelectric (TE) figure of merit ZT at x = 0.6 reaches 1.51 at approximate to 870 K, which substantiates that direct addition of Sb is an effective way to improve the TE performance of Cu4-Ga4Te8 ternary chalcogenides. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/31103]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.Ningbo Univ Technol, Sch Mat & Chem Engn, Ningbo 315016, Peoples R China 2.China Univ Min & Technol, Mat Sci & Engn Coll, Xuzhou 221116, Jiangsu, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cui, JL,Zhu, JH,Han, ZK,et al. Significantly improved thermal stability and thermoelectric performance of Cu-deficient Cu4-d Ga4Te8 (delta=1.12) chalcogenides through addition of Sb[J]. JOURNAL OF MATERIALS CHEMISTRY A,2018,6(26):12672-12681. |
| APA | Cui, JL,Zhu, JH,Han, ZK,&Luo, Y.(2018).Significantly improved thermal stability and thermoelectric performance of Cu-deficient Cu4-d Ga4Te8 (delta=1.12) chalcogenides through addition of Sb.JOURNAL OF MATERIALS CHEMISTRY A,6(26),12672-12681. |
| MLA | Cui, JL,et al."Significantly improved thermal stability and thermoelectric performance of Cu-deficient Cu4-d Ga4Te8 (delta=1.12) chalcogenides through addition of Sb".JOURNAL OF MATERIALS CHEMISTRY A 6.26(2018):12672-12681. |
入库方式： OAI收割
来源：上海应用物理研究所
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