Theoretical analysis of the thermoelectric properties of penta-PdX2 (X = Se, Te) monolayer

Based on the successful fabrication of PdSe2 monolayers, the electronic and thermoelectric properties of pentagonal PdX2 (X = Se, Te) monolayers were investigated via first-principles calculations and the Boltzmann transport theory. The results showed that the PdX2 monolayer exhibits an indirect ban...

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Huvudupphovsmän: Lei Li, Zhuqin Huang, Jinqi Xu, Haihua Huang
Materialtyp: Artikel
Språk:English
Publicerad: Frontiers Media S.A. 2022-11-01
Serie:Frontiers in Chemistry
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Länkar:https://www.frontiersin.org/articles/10.3389/fchem.2022.1061703/full
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author Lei Li
Zhuqin Huang
Jinqi Xu
Haihua Huang
author_facet Lei Li
Zhuqin Huang
Jinqi Xu
Haihua Huang
author_sort Lei Li
collection DOAJ
description Based on the successful fabrication of PdSe2 monolayers, the electronic and thermoelectric properties of pentagonal PdX2 (X = Se, Te) monolayers were investigated via first-principles calculations and the Boltzmann transport theory. The results showed that the PdX2 monolayer exhibits an indirect bandgap at the Perdew–Burke–Ernzerhof level, as well as electronic and thermoelectric anisotropy in the transmission directions. In the PdTe2 monolayer, P-doping owing to weak electron–phonon coupling is the main reason for the excellent electronic properties of the material. The low phonon velocity and short phonon lifetime decreased the thermal conductivity (κl) of penta-PdTe2. In particular, the thermal conductivity of PdTe2 along the x and y transmission directions was 0.41 and 0.83 Wm−1K−1, respectively. Owing to the anisotropy of κl and electronic structures along the transmission direction of PdX2, an anisotropic thermoelectric quality factor ZT appeared in PdX2. The excellent electronic properties and low lattice thermal conductivity (κl) achieved a high ZT of the penta-PdTe2 monolayer, whereas the maximum ZT of the p- and n-type PdTe2 reached 6.6 and 4.4, respectively. Thus, the results indicate PdTe2 as a promising thermoelectric candidate.
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spelling doaj.art-be9b51e725eb45b4848457c81fca97d02022-12-22T04:35:19ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462022-11-011010.3389/fchem.2022.10617031061703Theoretical analysis of the thermoelectric properties of penta-PdX2 (X = Se, Te) monolayerLei Li0Zhuqin Huang1Jinqi Xu2Haihua Huang3Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology (EBEAM) of Chongqing, Yangtze Normal University, Chongqing, ChinaSchool of Materials Science and Engineering, Liaocheng University, Liaocheng, ChinaSchool of Materials Science and Engineering, Liaocheng University, Liaocheng, ChinaSchool of Materials Science and Engineering, Liaocheng University, Liaocheng, ChinaBased on the successful fabrication of PdSe2 monolayers, the electronic and thermoelectric properties of pentagonal PdX2 (X = Se, Te) monolayers were investigated via first-principles calculations and the Boltzmann transport theory. The results showed that the PdX2 monolayer exhibits an indirect bandgap at the Perdew–Burke–Ernzerhof level, as well as electronic and thermoelectric anisotropy in the transmission directions. In the PdTe2 monolayer, P-doping owing to weak electron–phonon coupling is the main reason for the excellent electronic properties of the material. The low phonon velocity and short phonon lifetime decreased the thermal conductivity (κl) of penta-PdTe2. In particular, the thermal conductivity of PdTe2 along the x and y transmission directions was 0.41 and 0.83 Wm−1K−1, respectively. Owing to the anisotropy of κl and electronic structures along the transmission direction of PdX2, an anisotropic thermoelectric quality factor ZT appeared in PdX2. The excellent electronic properties and low lattice thermal conductivity (κl) achieved a high ZT of the penta-PdTe2 monolayer, whereas the maximum ZT of the p- and n-type PdTe2 reached 6.6 and 4.4, respectively. Thus, the results indicate PdTe2 as a promising thermoelectric candidate.https://www.frontiersin.org/articles/10.3389/fchem.2022.1061703/fulltwo-dimensional materialthermoelectric materialtransport propertyfirst-principles calculationelectronic structure
spellingShingle Lei Li
Zhuqin Huang
Jinqi Xu
Haihua Huang
Theoretical analysis of the thermoelectric properties of penta-PdX2 (X = Se, Te) monolayer
Frontiers in Chemistry
two-dimensional material
thermoelectric material
transport property
first-principles calculation
electronic structure
title Theoretical analysis of the thermoelectric properties of penta-PdX2 (X = Se, Te) monolayer
title_full Theoretical analysis of the thermoelectric properties of penta-PdX2 (X = Se, Te) monolayer
title_fullStr Theoretical analysis of the thermoelectric properties of penta-PdX2 (X = Se, Te) monolayer
title_full_unstemmed Theoretical analysis of the thermoelectric properties of penta-PdX2 (X = Se, Te) monolayer
title_short Theoretical analysis of the thermoelectric properties of penta-PdX2 (X = Se, Te) monolayer
title_sort theoretical analysis of the thermoelectric properties of penta pdx2 x se te monolayer
topic two-dimensional material
thermoelectric material
transport property
first-principles calculation
electronic structure
url https://www.frontiersin.org/articles/10.3389/fchem.2022.1061703/full
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AT zhuqinhuang theoreticalanalysisofthethermoelectricpropertiesofpentapdx2xsetemonolayer
AT jinqixu theoreticalanalysisofthethermoelectricpropertiesofpentapdx2xsetemonolayer
AT haihuahuang theoreticalanalysisofthethermoelectricpropertiesofpentapdx2xsetemonolayer