Impact of Four-Phonon Scattering on Thermal Transport and Thermoelectric Performance of Penta-XP₂ (X = Pd, Pt) Monolayers.

ABSTRACT: Accurately understanding and modulating thermal and thermoelectric transport in penta-XP₂ (X = Pd, Pt) monolayers is crucial for their applications in nanoelectronics and energy conversion. We systematically investigate the thermal conductivity and thermoelectric properties of penta-XP₂ monolayers through first-principles calculations, incorporating four-phonon (4ph) scattering and electron-phonon interaction (EPI) effects. The 4ph scattering, particularly Umklapp and redistribution processes, markedly suppresses lattice thermal conductivity by generating substantial thermal resistance and disrupting phonon population distributions. At 300 K, the lattice thermal conductivity is reduced to 0.87 W/mK (80% reduction) for penta-PdP₂ and 1.64 W/mK (79% reduction

SUBMITTER: Lan Y 

PROVIDER: S-EPMC12472265 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature