Wang, Xiaolian ; Feng, Wei ; Shen, Chen ; Sun, Zhehao ; Qi, Hangbo ; Yang, Mao ; Liu, Yonghui ; Wu, Yuchen ; Wu, Xiaoqiang (2022)
The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS₂ Monolayer From First-Principles Calculations.
In: Frontiers in Materials, 8
doi: 10.3389/fmats.2021.709757
Artikel, Bibliographie
Dies ist die neueste Version dieses Eintrags.
Kurzbeschreibung (Abstract)
Electronic fitness function (EFF, achieved by the electrical transport properties) as a new quantity to estimate thermoelectric (TE) performance of semiconductor crystals is usually used for screening novel TE materials. In recent years, because of the high EFF values, an increasing number of two-dimensional materials have been predicted to have the potential for TE applications via high-throughput calculations. Among them, the GeS₂ monolayer has many interesting physical properties and is being used for industrial applications. Hence, in this work, we systematically investigated the TE performance, including both electronic and thermal transport properties, of the GeS₂ monolayer with first-principles calculations. The results show that the structure of the GeS₂ monolayer at 700 K is thermally unstable, so we study its TE performance only at 300 and 500 K. As compared with other typical TE monolayers, the GeS₂ monolayer exhibits excellent electronic transport properties but a relatively high lattice thermal conductivity of 5.71 W m⁻¹ K⁻¹ at 500 K, and thus an unsatisfactory ZT value of 0.23. Such a low ZT value indicates that it is necessary to consider not only the electron transport properties but also the thermal transport properties to screen the thermoelectric materials with excellent performance through high-throughput calculations.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2022 |
| Autor(en): | Wang, Xiaolian ; Feng, Wei ; Shen, Chen ; Sun, Zhehao ; Qi, Hangbo ; Yang, Mao ; Liu, Yonghui ; Wu, Yuchen ; Wu, Xiaoqiang |
| Art des Eintrags: | Bibliographie |
| Titel: | The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS₂ Monolayer From First-Principles Calculations |
| Sprache: | Englisch |
| Publikationsjahr: | 2022 |
| Verlag: | Frontiers Media S.A. |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Frontiers in Materials |
| Jahrgang/Volume einer Zeitschrift: | 8 |
| Kollation: | 8 Seiten |
| DOI: | 10.3389/fmats.2021.709757 |
| Zugehörige Links: | |
| Kurzbeschreibung (Abstract): | Electronic fitness function (EFF, achieved by the electrical transport properties) as a new quantity to estimate thermoelectric (TE) performance of semiconductor crystals is usually used for screening novel TE materials. In recent years, because of the high EFF values, an increasing number of two-dimensional materials have been predicted to have the potential for TE applications via high-throughput calculations. Among them, the GeS₂ monolayer has many interesting physical properties and is being used for industrial applications. Hence, in this work, we systematically investigated the TE performance, including both electronic and thermal transport properties, of the GeS₂ monolayer with first-principles calculations. The results show that the structure of the GeS₂ monolayer at 700 K is thermally unstable, so we study its TE performance only at 300 and 500 K. As compared with other typical TE monolayers, the GeS₂ monolayer exhibits excellent electronic transport properties but a relatively high lattice thermal conductivity of 5.71 W m⁻¹ K⁻¹ at 500 K, and thus an unsatisfactory ZT value of 0.23. Such a low ZT value indicates that it is necessary to consider not only the electron transport properties but also the thermal transport properties to screen the thermoelectric materials with excellent performance through high-throughput calculations. |
| Freie Schlagworte: | GeS2 monolayer, thermoelectric, transport property, high-throughput calculations, first-principles calculations |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 540 Chemie |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft |
| Hinterlegungsdatum: | 02 Aug 2024 12:41 |
| Letzte Änderung: | 02 Aug 2024 12:41 |
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| Suche nach Titel in: | TUfind oder in Google |
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The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS₂ Monolayer From First-Principles Calculations. (deposited 13 Mai 2022 13:37)
- The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS₂ Monolayer From First-Principles Calculations. (deposited 02 Aug 2024 12:41) [Gegenwärtig angezeigt]
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