First-principles study of the temperature-induced band renormalization in thermoelectric filled skutterudites.
Phys Chem Chem Phys
; 25(38): 26006-26013, 2023 Oct 04.
Article
em En
| MEDLINE
| ID: mdl-37740364
ABSTRACT
Band structure characteristics, such as band gap and band dispersion, are fundamental properties of materials. Temperature can affect them because of lattice expansion and phonon-induced atomic vibrations. Here, we apply the recently developed electron-phonon renormalization method to study the temperature effect on the band structures of thermoelectric (TE) filled skutterudites BaCo4Sb12, BaFe4Sb12, and YbFe4Sb12 from first-principles. The results reveal that the band gap in BaCo4Sb12 drops slower with temperature compared with our previous study on CoSb3, where it considerably reduces from 0 K to 800 K for BaFe4Sb12 (â¼0.222 eV) and YbFe4Sb12 (â¼0.201 eV). Furthermore, the band dispersions near the band edges at the Γ-point in the three systems at high temperatures are similar to those at 0 K, and the electron energies have small linewidths, whereas the linewidths for energies near the Fermi level are large. The different phenomena are due to the different phonon vibration-induced electronic structure disorders, reflecting the strength of electron-phonon coupling. Band renormalization would further affect the TE properties of these filled skutterudites. Our work provides a deeper understanding of the temperature-dependent band structure in skutterudites.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
China