Novel Janus gamma-Pb 2 XY monolayers with high thermoelectric performance X=S, Se and Y=Se, Te X = Y.

ABSTRACT: The quest for efficient thermoelectric materials has intensified with the advent of novel Janus monolayers exhibiting exceptional thermoelectric parameters. In this work, we comprehensively investigate the structural, electronic, transport, phonon, and thermoelectric properties of novel Janus γ -Pb 2 XY (X=S, Se; Y=Se, Te; X ≠ Y) monolayers using density functional theory combined with the Boltzmann transport equation. Our findings unveil the energetic, dynamic, thermal, and mechanical stability of these monolayers, along with their remarkable thermoelectric performance. Remarkably, the p-type γ -Pb 2 SeTe monolayer exhibits an outstanding figure of merit (ZT) of 6.88 at 800 K, attributed to its intrinsically low lattice thermal conductivity of 0.162 Wm -1 K -1 arising from strong phonon s

SUBMITTER: Mamani Flores E 

PROVIDER: S-EPMC11258366 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature