{"title":"Enhanced thermoelectric properties for eco-friendly CaTiO3 by band sharpening and atomic-scale defect phonon scattering","authors":"Quanwei Jiang, Guangshu Li, Xinghui Wang, Huijun Kang, Zongning Chen, Enyu Guo, Tongmin Wang","doi":"10.1016/j.mtener.2024.101655","DOIUrl":null,"url":null,"abstract":"CaTiO-based compounds have emerged as a promising thermoelectric material, renowned for their environmentally benign, thermally stable, and cost-efficient merits. Non-etheless, the pristine CaTiO manifests inherently low electronic transport properties. Herein, the thermoelectric properties of CaDyTiO ( = 0, 0.05, 0.10, 0.15, 0.20) compounds are systematically investigated. The electrical transport properties are markedly enhanced by synergistic optimization of the carrier concentration, mobility, and density-of-states effective mass. Density functional theory results demonstrate that the conduction band tends to be sharper and that the lighter band participates in carrier transport after Dy doping. The large discrepancy in atomic mass results in considerable mass fluctuations, which give rise to intense phonon scattering. Benefitting from the modulated band structure and reduced thermal conductivity, the highest thermoelectric figure of merit (ZT) of 0.31 is achieved at 1073 K, enhanced by 287.5% in contrast with pristine CaTiO ( = 0.08). The defect and energy band modulation strategies proposed to optimize thermoelectric performance are applicable to other thermoelectric materials. This investigation inspires the exploration of high-performance and eco-friendly high-temperature thermoelectric material.","PeriodicalId":18277,"journal":{"name":"Materials Today Energy","volume":null,"pages":null},"PeriodicalIF":9.0000,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Today Energy","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1016/j.mtener.2024.101655","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
CaTiO-based compounds have emerged as a promising thermoelectric material, renowned for their environmentally benign, thermally stable, and cost-efficient merits. Non-etheless, the pristine CaTiO manifests inherently low electronic transport properties. Herein, the thermoelectric properties of CaDyTiO ( = 0, 0.05, 0.10, 0.15, 0.20) compounds are systematically investigated. The electrical transport properties are markedly enhanced by synergistic optimization of the carrier concentration, mobility, and density-of-states effective mass. Density functional theory results demonstrate that the conduction band tends to be sharper and that the lighter band participates in carrier transport after Dy doping. The large discrepancy in atomic mass results in considerable mass fluctuations, which give rise to intense phonon scattering. Benefitting from the modulated band structure and reduced thermal conductivity, the highest thermoelectric figure of merit (ZT) of 0.31 is achieved at 1073 K, enhanced by 287.5% in contrast with pristine CaTiO ( = 0.08). The defect and energy band modulation strategies proposed to optimize thermoelectric performance are applicable to other thermoelectric materials. This investigation inspires the exploration of high-performance and eco-friendly high-temperature thermoelectric material.
期刊介绍:
Materials Today Energy is a multi-disciplinary, rapid-publication journal focused on all aspects of materials for energy.
Materials Today Energy provides a forum for the discussion of high quality research that is helping define the inclusive, growing field of energy materials.
Part of the Materials Today family, Materials Today Energy offers authors rigorous peer review, rapid decisions, and high visibility. The editors welcome comprehensive articles, short communications and reviews on both theoretical and experimental work in relation to energy harvesting, conversion, storage and distribution, on topics including but not limited to:
-Solar energy conversion
-Hydrogen generation
-Photocatalysis
-Thermoelectric materials and devices
-Materials for nuclear energy applications
-Materials for Energy Storage
-Environment protection
-Sustainable and green materials