We here report the electronic structure calculation of GaInSe3 and GaInTe3 monolayers with the P3m1 (no. 156) space group. The electronic structure and thermoelectric properties of the monolayers are calculated through the Vienna Ab initio Simulation Package and BoltzTraP2 codes. The dynamic and thermodynamic stabilities were verified by calculating their phonon spectra and simulating ab initio molecular dynamics. The monolayers were found to have a direct bandgap, with both PBE + SOC and HSE06 + SOC potentials. The lattice thermal conductivity of GaInTe3 monolayer calculated using Phono3py code shows ultra-low values due to enhanced phonon–phonon scattering. Combining electrical and thermal transport, the values have been evaluated. Importantly, the p-type GaInTe3 has excellent thermoelectric properties at 700 K, with a zT value of 2, indicating that the p-type GaInTe3 has potential application in the field of thermoelectricity.

Thermoelectric Properties and Thermal Transport in Two-Dimensional GaInSe3 and GaInTe3 Monolayers: A First-Principles Study / Nautiyal, Himanshu; Scardi, Paolo. - In: JOURNAL OF APPLIED PHYSICS. - ISSN 0021-8979. - 2023, 135:17(2024), pp. 174301-1-174301-14. [10.1063/5.0207618]

Thermoelectric Properties and Thermal Transport in Two-Dimensional GaInSe3 and GaInTe3 Monolayers: A First-Principles Study

Nautiyal, Himanshu
;
Scardi, Paolo
2024-01-01

Abstract

We here report the electronic structure calculation of GaInSe3 and GaInTe3 monolayers with the P3m1 (no. 156) space group. The electronic structure and thermoelectric properties of the monolayers are calculated through the Vienna Ab initio Simulation Package and BoltzTraP2 codes. The dynamic and thermodynamic stabilities were verified by calculating their phonon spectra and simulating ab initio molecular dynamics. The monolayers were found to have a direct bandgap, with both PBE + SOC and HSE06 + SOC potentials. The lattice thermal conductivity of GaInTe3 monolayer calculated using Phono3py code shows ultra-low values due to enhanced phonon–phonon scattering. Combining electrical and thermal transport, the values have been evaluated. Importantly, the p-type GaInTe3 has excellent thermoelectric properties at 700 K, with a zT value of 2, indicating that the p-type GaInTe3 has potential application in the field of thermoelectricity.
2024
17
Nautiyal, Himanshu; Scardi, Paolo
Thermoelectric Properties and Thermal Transport in Two-Dimensional GaInSe3 and GaInTe3 Monolayers: A First-Principles Study / Nautiyal, Himanshu; Scardi, Paolo. - In: JOURNAL OF APPLIED PHYSICS. - ISSN 0021-8979. - 2023, 135:17(2024), pp. 174301-1-174301-14. [10.1063/5.0207618]
File in questo prodotto:
File Dimensione Formato  
174301_1_5.0207618.pdf

accesso aperto

Descrizione: articolo su rivista internazionale
Tipologia: Versione editoriale (Publisher’s layout)
Licenza: Creative commons
Dimensione 6.1 MB
Formato Adobe PDF
6.1 MB Adobe PDF Visualizza/Apri
SI.pdf

Solo gestori archivio

Descrizione: supplementari information
Tipologia: Altro materiale allegato (Other attachments)
Licenza: Creative commons
Dimensione 619.24 kB
Formato Adobe PDF
619.24 kB Adobe PDF   Visualizza/Apri

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11572/409073
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact