Simultaneously boosting electrical and thermal transport properties of CuGaTe2 through XCl2 (X = Cd, Zn) doping-driven band and defect engineering

IF 10.7 2区 材料科学 Q1 CHEMISTRY, PHYSICAL
Sitong Luo, Jingxuan Liang, Yifan Du, Liang Lv, Yuntian Jiang, Zhibo Wei, Shuqi Zheng, Weiyu Song, Zipei Zhang
{"title":"Simultaneously boosting electrical and thermal transport properties of CuGaTe2 through XCl2 (X = Cd, Zn) doping-driven band and defect engineering","authors":"Sitong Luo, Jingxuan Liang, Yifan Du, Liang Lv, Yuntian Jiang, Zhibo Wei, Shuqi Zheng, Weiyu Song, Zipei Zhang","doi":"10.1039/d4ta08348b","DOIUrl":null,"url":null,"abstract":"The high resistivity and lattice thermal conductivity of CuGaTe2 have hindered its development. In this work, the thermoelectric and mechanical performance of CuGaTe2 thermoelectric materials were synergistically optimized by introducing CdCl2 and ZnCl2 to regulate the microstructure. Guided by first-principles calculations in composition design, it was found that the introduction of Cd and Zn increase electronic density of states near Fermi level, while significantly reducing the sound velocity. By forming CdGa- and ZnGa-acceptor defects​, the resistivity was significantly decreased. Additionally, detailed micro/nano-structure characterization indicated that doping generated various scale defects, including high-density dislocations, stacking faults, and nanopores. These nanopores contribute to an energy filtering effect, which effectively counteracts the reduction in the Seebeck coefficient caused by acceptor doping. Moreover, these defects significantly scatter phonons of various wavelengths, leading to a decrease in lattice thermal conductivity. Ultimately, the (CuGaTe2)0.985(ZnCl2)0.015 sample reached a ZT of 1.35 at 823 K. More importantly, the (CuGaTe2)0.985(ZnCl2)0.015 sample also exhibited good mechanical properties due to the obstruction of dislocation movement by the multi-scale defects. This work illustrates a method to optimize the performance of thermoelectric materials by rationally introducing metal chlorides, presenting new perspectives for the development of high-performance thermoelectric materials.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"25 1","pages":""},"PeriodicalIF":10.7000,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Chemistry A","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1039/d4ta08348b","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

Abstract

The high resistivity and lattice thermal conductivity of CuGaTe2 have hindered its development. In this work, the thermoelectric and mechanical performance of CuGaTe2 thermoelectric materials were synergistically optimized by introducing CdCl2 and ZnCl2 to regulate the microstructure. Guided by first-principles calculations in composition design, it was found that the introduction of Cd and Zn increase electronic density of states near Fermi level, while significantly reducing the sound velocity. By forming CdGa- and ZnGa-acceptor defects​, the resistivity was significantly decreased. Additionally, detailed micro/nano-structure characterization indicated that doping generated various scale defects, including high-density dislocations, stacking faults, and nanopores. These nanopores contribute to an energy filtering effect, which effectively counteracts the reduction in the Seebeck coefficient caused by acceptor doping. Moreover, these defects significantly scatter phonons of various wavelengths, leading to a decrease in lattice thermal conductivity. Ultimately, the (CuGaTe2)0.985(ZnCl2)0.015 sample reached a ZT of 1.35 at 823 K. More importantly, the (CuGaTe2)0.985(ZnCl2)0.015 sample also exhibited good mechanical properties due to the obstruction of dislocation movement by the multi-scale defects. This work illustrates a method to optimize the performance of thermoelectric materials by rationally introducing metal chlorides, presenting new perspectives for the development of high-performance thermoelectric materials.
求助全文
约1分钟内获得全文 求助全文
来源期刊
Journal of Materials Chemistry A
Journal of Materials Chemistry A CHEMISTRY, PHYSICAL-ENERGY & FUELS
CiteScore
19.50
自引率
5.00%
发文量
1892
审稿时长
1.5 months
期刊介绍: The Journal of Materials Chemistry A, B & C covers a wide range of high-quality studies in the field of materials chemistry, with each section focusing on specific applications of the materials studied. Journal of Materials Chemistry A emphasizes applications in energy and sustainability, including topics such as artificial photosynthesis, batteries, and fuel cells. Journal of Materials Chemistry B focuses on applications in biology and medicine, while Journal of Materials Chemistry C covers applications in optical, magnetic, and electronic devices. Example topic areas within the scope of Journal of Materials Chemistry A include catalysis, green/sustainable materials, sensors, and water treatment, among others.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信