{"title":"The thermoelectric properties of the two-dimensional Nowotny-Juza material NaBeX (X = P, As, and Sb)","authors":"","doi":"10.1016/j.jpcs.2024.112323","DOIUrl":null,"url":null,"abstract":"<div><p>The two-dimensional <em>β</em>-type Nowotny-Juza phase-filled tetrahedral compound has excellent electrical conductivity, low thermal conductivity and outstanding thermoelectric properties. This study investigated the stability and electronic properties of NaBeX (X = P, As, and Sb) through first-principles calculations. The results demonstrate that these materials are structurally stable and are direct bandgap semiconductors with bandgaps of 0.6542 eV, 0.6549 eV, and 0.6686 eV, respectively. The electrical and thermal transport properties of NaBeX are investigated by combining the deformation potential theory and Boltzmann transport theory. Subsequently, the thermoelectric properties of NaBeX are evaluated at temperatures ranging from 400 to 800 K. The <em>n</em>-type NaBeX materials exhibit large <em>ZT</em> values of 2.48, 2.62, and 1.72. The results of the present study indicate that <em>n</em>-type NaBeX has the potential to be used as a thermoelectric candidate material at temperatures ranging from 400 to 800 K.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics and Chemistry of Solids","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S002236972400458X","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The two-dimensional β-type Nowotny-Juza phase-filled tetrahedral compound has excellent electrical conductivity, low thermal conductivity and outstanding thermoelectric properties. This study investigated the stability and electronic properties of NaBeX (X = P, As, and Sb) through first-principles calculations. The results demonstrate that these materials are structurally stable and are direct bandgap semiconductors with bandgaps of 0.6542 eV, 0.6549 eV, and 0.6686 eV, respectively. The electrical and thermal transport properties of NaBeX are investigated by combining the deformation potential theory and Boltzmann transport theory. Subsequently, the thermoelectric properties of NaBeX are evaluated at temperatures ranging from 400 to 800 K. The n-type NaBeX materials exhibit large ZT values of 2.48, 2.62, and 1.72. The results of the present study indicate that n-type NaBeX has the potential to be used as a thermoelectric candidate material at temperatures ranging from 400 to 800 K.
期刊介绍：
The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems.
Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal:
Low-dimensional systems
Exotic states of quantum electron matter including topological phases
Energy conversion and storage
Interfaces, nanoparticles and catalysts.
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