H. Yang , H.L. Shi , J. Yang , Q.Z. Han , Y.H. Zhao , L.J. Gong , Q.H. Liu , R.S. Cheng , Z.T. Jiang
{"title":"Thermoelectric properties of five SnTe monolayer allotropes","authors":"H. Yang , H.L. Shi , J. Yang , Q.Z. Han , Y.H. Zhao , L.J. Gong , Q.H. Liu , R.S. Cheng , Z.T. Jiang","doi":"10.1016/j.physb.2025.417090","DOIUrl":null,"url":null,"abstract":"<div><div>Aiming at exploring materials of high thermoelectric (TE) performance, we systematically construct five SnTe monolayer allotropes including the <span><math><mi>α</mi></math></span>-SnTe, <span><math><mi>β</mi></math></span>-SnTe, and the newly designed <span><math><mi>γ</mi></math></span>-, <span><math><mi>δ</mi></math></span>-, and <span><math><mi>ɛ</mi></math></span>-SnTe. By using the first-principles calculations and nonequilibrium Green’s function method, their TE properties including the electrical conductance, the Seebeck coefficient, the power factor, the thermal conductance, and the figure of merit <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span> have been comparatively studied. For the <span><math><mi>α</mi></math></span>-, <span><math><mi>γ</mi></math></span>-, <span><math><mi>δ</mi></math></span>-, and <span><math><mi>ɛ</mi></math></span>-SnTe monolayers, two <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span> peaks are observed near zero chemical potential and four <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span> peaks will be observed for the <span><math><mi>β</mi></math></span>-SnTe monolayer. At room temperature, the maximum <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span>s of the <span><math><mi>α</mi></math></span>-, <span><math><mi>γ</mi></math></span>-, and <span><math><mi>δ</mi></math></span>-SnTe monolayers are in the range from 1.5 to 2.0, and those of the <span><math><mi>β</mi></math></span>- and <span><math><mi>ɛ</mi></math></span>-SnTe monolayers are greater than 4.0. As the temperature is increased to 700 K, the maximum <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span>s of all the five SnTe monolayers can be greater than 4.0 with the maximum <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span> of the <span><math><mi>β</mi></math></span>-SnTe (<span><math><mi>ɛ</mi></math></span>-SnTe) being 7.51 (8.39) in the X direction. This indicates that the <span><math><mi>β</mi></math></span>- and <span><math><mi>ɛ</mi></math></span>-SnTe monolayers can be used as the superior TE materials.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417090"},"PeriodicalIF":2.8000,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452625002078","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
Aiming at exploring materials of high thermoelectric (TE) performance, we systematically construct five SnTe monolayer allotropes including the -SnTe, -SnTe, and the newly designed -, -, and -SnTe. By using the first-principles calculations and nonequilibrium Green’s function method, their TE properties including the electrical conductance, the Seebeck coefficient, the power factor, the thermal conductance, and the figure of merit have been comparatively studied. For the -, -, -, and -SnTe monolayers, two peaks are observed near zero chemical potential and four peaks will be observed for the -SnTe monolayer. At room temperature, the maximum s of the -, -, and -SnTe monolayers are in the range from 1.5 to 2.0, and those of the - and -SnTe monolayers are greater than 4.0. As the temperature is increased to 700 K, the maximum s of all the five SnTe monolayers can be greater than 4.0 with the maximum of the -SnTe (-SnTe) being 7.51 (8.39) in the X direction. This indicates that the - and -SnTe monolayers can be used as the superior TE materials.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces