Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening
文献类型：期刊论文
| 作者 | Xi, Lili; Pan, Shanshan1; Li, Xin3; Xu, Yonglin2; Ni, Jianyue2; Sun, Xin; Yang, Jiong; Luo, Jun1; Xi, Jinyang; Zhu, Wenhao2 |
| 刊名 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
 |
| 出版日期 | 2018 |
| 卷号 | 140期号:34页码:10785 |
| ISSN号 | 0002-7863 |
| DOI | 10.1021/jacs.8b04704 |
| 英文摘要 | High-throughput (HTP) material design is an emerging field and has been proved to be powerful in the prediction of novel functional materials. In this work, an HTP effort has been carried out for thermoelectric chalcogenides with diamond-like structures on the newly established Materials Informatics Platform (MIP). Specifically, the relaxation time evaluated by a reliable yet efficient method, which greatly improves the accuracy of HTP electrical transport calculations. The results show that all the compounds may have power factors over 10 mu W/cm.K-2 if fully optimized. A new series of diamond-like chalcogenides with an atomic ratio of 1:2:4 possess relatively higher electrical transport properties among all the compounds investigated. One particular compound, CdIn2Te4, and its variations have been verified experimentally with a peak ZT over 1.0. Further analysis reveals the existence of general conductive networks and the similar Pisarenko relations under the same anion sublattice, and the transport distribution function is found to be a good indicator for the power factors for the compounds investigated. This work demonstrates a successful case study in HTP material screening. |
| 学科主题 | Chemistry, Multidisciplinary |
| WOS记录号 | WOS:000443654400026 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | This work was supported by the National Key Research and Development Program of China (Nos. 2017YFB0701600 and 2018YFB0703600), the Natural Science Foundation of China (Grant Nos. 51572167, 51632005, 11574333, 11674211, and 51772186), and the 111 Project D16002. W.Q.Z. acknowledges the support program of Shanghai Subject Chief Scientist (16XD1401100), the support from Guangdong Innovation Research Team Project (Grant No. 2017ZT07C062), and Shenzhen Pengcheng-Scholarship program. J.Y. acknowledges the support from the Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning (No. TP2015041). J.L. acknowledges the research grant (No. 16DZ2260601) from Science and Technology Commission of Shanghai Municipality. G.J.S. acknowledges the support of NSF DMREF 1729487. ; This work was supported by the National Key Research and Development Program of China (Nos. 2017YFB0701600 and 2018YFB0703600), the Natural Science Foundation of China (Grant Nos. 51572167, 51632005, 11574333, 11674211, and 51772186), and the 111 Project D16002. W.Q.Z. acknowledges the support program of Shanghai Subject Chief Scientist (16XD1401100), the support from Guangdong Innovation Research Team Project (Grant No. 2017ZT07C062), and Shenzhen Pengcheng-Scholarship program. J.Y. acknowledges the support from the Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning (No. TP2015041). J.L. acknowledges the research grant (No. 16DZ2260601) from Science and Technology Commission of Shanghai Municipality. G.J.S. acknowledges the support of NSF DMREF 1729487. |
| 源URL | [http://ir.sic.ac.cn/handle/331005/24712]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 作者单位 | 1.Shanghai Univ, Mat Genome Inst, 99 Shangda Rd, Shanghai 200444, Peoples R China 2.Shanghai Univ, Sch Mat Sci & Engn, 99 Shangda Rd, Shanghai 200444, Peoples R China 3.Shanghai Univ, Sch Comp Engn & Sci, 99 Shangda Rd, Shanghai 200444, Peoples R China 4.Shanghai Univ, Qianweichang Coll, 99 Shangda Rd, Shanghai 200444, Peoples R China 5.Rhein Westfal TH Aachen, Chair Solid State & Quantum Chem, D-52056 Aachen, Germany 6.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, 1295 Dingxi Rd, Shanghai 200050, Peoples R China 7.Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA 8.Southern Univ Sci & Technol, Dept Phys, 1088 Xueyuan Rd, Shenzhen 518055, Guangdong, Peoples R China 9.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Technol, 1088 Xueyuan Rd, Shenzhen 518055, Guangdong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xi, Lili,Pan, Shanshan,Li, Xin,et al. Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2018,140(34):10785, 10793. |
| APA | Xi, Lili.,Pan, Shanshan.,Li, Xin.,Xu, Yonglin.,Ni, Jianyue.,...&Zhang, Wenqing.(2018).Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,140(34),10785. |
| MLA | Xi, Lili,et al."Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 140.34(2018):10785. |
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来源：上海硅酸盐研究所
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