High thermoelectric performance of a Sc2Si2Te6 monolayer at medium temperatures : an ab initio study
Thermoelectric (TE) materials have attracted great attention in solving the problems in the waste heat field, while low figure of merit and poor material stability drastically limit their practical applications. In this work, a two-dimensional (2D) Sc2Si2Te6 monolayer was systematically explored as a promising TE material via ab initio methods. The results reveal that the Sc2Si2Te6 monolayer possesses an indirect band gap with a rhombohedral crystal phase and exhibits excellent dynamic stability. The lower electronic/lattice thermal conductivity and higher electron carrier mobility result in good n-type power factor parameters between 6.24 × 1010 and 1.5 × 1011 W m-1 s-1 K-2 from 300 to 700 K. Such combined merits of low thermal conductivity and high power factor parameters endow the Sc2Si2Te6 monolayer with superior thermoelectric properties with figure of merit (ZT) values of 1.41 and 3.81 at 300 K and 700 K, respectively. This study presented here can shed light on the future design of various 2D materials for thermoelectric applications.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2023 |
|---|---|
| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:25 |
|---|---|
| Enthalten in: |
Physical chemistry chemical physics : PCCP - 25(2023), 3 vom: 18. Jan., Seite 1616-1626 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Shi, Wenwu [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
|---|
| Anmerkungen: |
Date Completed 19.01.2023 Date Revised 19.01.2023 published: Electronic Citation Status PubMed-not-MEDLINE |
|---|
| doi: |
10.1039/d2cp04410b |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM350528101 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM350528101 | ||
| 003 | DE-627 | ||
| 005 | 20231226045214.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231226s2023 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1039/d2cp04410b |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1168.xml |
| 035 | |a (DE-627)NLM350528101 | ||
| 035 | |a (NLM)36541178 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Shi, Wenwu |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a High thermoelectric performance of a Sc2Si2Te6 monolayer at medium temperatures |b an ab initio study |
| 264 | 1 | |c 2023 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Completed 19.01.2023 | ||
| 500 | |a Date Revised 19.01.2023 | ||
| 500 | |a published: Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a Thermoelectric (TE) materials have attracted great attention in solving the problems in the waste heat field, while low figure of merit and poor material stability drastically limit their practical applications. In this work, a two-dimensional (2D) Sc2Si2Te6 monolayer was systematically explored as a promising TE material via ab initio methods. The results reveal that the Sc2Si2Te6 monolayer possesses an indirect band gap with a rhombohedral crystal phase and exhibits excellent dynamic stability. The lower electronic/lattice thermal conductivity and higher electron carrier mobility result in good n-type power factor parameters between 6.24 × 1010 and 1.5 × 1011 W m-1 s-1 K-2 from 300 to 700 K. Such combined merits of low thermal conductivity and high power factor parameters endow the Sc2Si2Te6 monolayer with superior thermoelectric properties with figure of merit (ZT) values of 1.41 and 3.81 at 300 K and 700 K, respectively. This study presented here can shed light on the future design of various 2D materials for thermoelectric applications | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Ge, Nina |e verfasserin |4 aut | |
| 700 | 1 | |a Yu, Sheng |e verfasserin |4 aut | |
| 700 | 1 | |a Wu, Jiajing |e verfasserin |4 aut | |
| 700 | 1 | |a Hu, Tao |e verfasserin |4 aut | |
| 700 | 1 | |a Wei, Jun |e verfasserin |4 aut | |
| 700 | 1 | |a Yan, Xiao |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Xinzhong |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Zhiguo |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Physical chemistry chemical physics : PCCP |d 1999 |g 25(2023), 3 vom: 18. Jan., Seite 1616-1626 |w (DE-627)NLM156018284 |x 1463-9084 |7 nnns |
| 773 | 1 | 8 | |g volume:25 |g year:2023 |g number:3 |g day:18 |g month:01 |g pages:1616-1626 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1039/d2cp04410b |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 25 |j 2023 |e 3 |b 18 |c 01 |h 1616-1626 | ||