Synthesis, crystal structure, and thermoelectric properties of vacancy-doped praseodymium sulfide

IF 3.8 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of the American Ceramic Society Pub Date : 2025-08-07 DOI:10.1111/jace.70171

Ruixin Li, Xiaoya Bai, Feiyu Qin, Xin Jin, Yuanbin Qin, Xiangdong Ding, Lei Hu

{"title":"Synthesis, crystal structure, and thermoelectric properties of vacancy-doped praseodymium sulfide","authors":"Ruixin Li, Xiaoya Bai, Feiyu Qin, Xin Jin, Yuanbin Qin, Xiangdong Ding, Lei Hu","doi":"10.1111/jace.70171","DOIUrl":null,"url":null,"abstract":"Thermoelectric materials emerge as a promising avenue for inter-quality energy transformation, specifically harnessing waste heat into electrical energy. Herein, we present a novel rare-earth-based thermoelectric compound, Pr2S3−x (x = 0.04, 0.06, and 0.08). The joint analysis of X-ray diffraction and X-ray absorption fine structure spectra (XAFS) is performed on the crystallographic structure and to decipher the coordination environment of the nearest neighboring Pr–S atomic pairs. Furthermore, multiple scattering ascertains the three main features of the Pr L3-edge XAFS in Pr2S3. The electrical conductivity and Seebeck coefficient of Pr2S3−x could be adjusted by changing the anion vacancy. A reasonable peak power factor of 2.49 µW/cm/K2 is achieved at 623 K for Pr2S3−x (x = 0.04). Band structure calculations reveal the Γ point of the Brillouin zone in the conduction band region, featuring a single dispersive band. Meanwhile, the valence band exhibits the convergence of multiple bands, implying that it has greater potential in p-type TE semiconductors. Additionally, the mechanical properties of Pr2S3−x were investigated by the hardness testing and sound velocity measurement. This comprehensive study on the Pr2S3−x material system represents a significant step forward in expediting the development of innovative thermoelectric materials.","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 12","pages":""},"PeriodicalIF":3.8000,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the American Ceramic Society","FirstCategoryId":"88","ListUrlMain":"https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.70171","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, CERAMICS","Score":null,"Total":0}

引用次数: 0

Abstract

Thermoelectric materials emerge as a promising avenue for inter-quality energy transformation, specifically harnessing waste heat into electrical energy. Herein, we present a novel rare-earth-based thermoelectric compound, Pr₂S₃₋_x (x = 0.04, 0.06, and 0.08). The joint analysis of X-ray diffraction and X-ray absorption fine structure spectra (XAFS) is performed on the crystallographic structure and to decipher the coordination environment of the nearest neighboring Pr–S atomic pairs. Furthermore, multiple scattering ascertains the three main features of the Pr L₃-edge XAFS in Pr₂S₃. The electrical conductivity and Seebeck coefficient of Pr₂S₃₋_x could be adjusted by changing the anion vacancy. A reasonable peak power factor of 2.49 µW/cm/K² is achieved at 623 K for Pr₂S₃₋_x (x = 0.04). Band structure calculations reveal the Γ point of the Brillouin zone in the conduction band region, featuring a single dispersive band. Meanwhile, the valence band exhibits the convergence of multiple bands, implying that it has greater potential in p-type TE semiconductors. Additionally, the mechanical properties of Pr₂S₃₋_x were investigated by the hardness testing and sound velocity measurement. This comprehensive study on the Pr₂S₃₋_x material system represents a significant step forward in expediting the development of innovative thermoelectric materials.

Abstract Image

查看原文本刊更多论文

空位掺杂硫化镨的合成、晶体结构和热电性能

热电材料作为一种有前途的跨质量能量转换途径，特别是利用废热转化为电能。在此，我们提出了一种新的稀土基热电化合物Pr2S3−x （x = 0.04, 0.06和0.08）。利用x射线衍射和x射线吸收精细结构光谱（XAFS）对晶体结构进行了联合分析，并破译了最近相邻的Pr-S原子对的配位环境。此外，多重散射确定了Pr2S3中Pr l3边缘XAFS的三个主要特征。Pr2S3−x的电导率和塞贝克系数可以通过改变阴离子空位来调节。在623 K时，Pr2S3−x （x = 0.04）的峰值功率因数为2.49 μ W/cm/K2。带结构计算表明，导带区布里渊区Γ点为单色散带。同时，价带表现出多波段的收敛性，表明其在p型TE半导体中具有较大的应用潜力。此外，通过硬度测试和声速测试对Pr2S3−x的力学性能进行了研究。这项关于Pr2S3−x材料系统的综合研究代表了加速创新热电材料发展的重要一步。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of the American Ceramic Society 工程技术-材料科学：硅酸盐

CiteScore

7.50

自引率

7.70%

发文量

590

审稿时长

2.1 months

期刊介绍： The Journal of the American Ceramic Society contains records of original research that provide insight into or describe the science of ceramic and glass materials and composites based on ceramics and glasses. These papers include reports on discovery, characterization, and analysis of new inorganic, non-metallic materials; synthesis methods; phase relationships; processing approaches; microstructure-property relationships; and functionalities. Of great interest are works that support understanding founded on fundamental principles using experimental, theoretical, or computational methods or combinations of those approaches. All the published papers must be of enduring value and relevant to the science of ceramics and glasses or composites based on those materials. Papers on fundamental ceramic and glass science are welcome including those in the following areas: Enabling materials for grand challenges[...] Materials design, selection, synthesis and processing methods[...] Characterization of compositions, structures, defects, and properties along with new methods [...] Mechanisms, Theory, Modeling, and Simulation[...] JACerS accepts submissions of full-length Articles reporting original research, in-depth Feature Articles, Reviews of the state-of-the-art with compelling analysis, and Rapid Communications which are short papers with sufficient novelty or impact to justify swift publication.