Enhanced thermoelectric performance, inter-layer coupling effects and reduced lattice thermal conductivity in two-dimensional transition metal oxides.

ABSTRACT: Two-dimensional metal oxides exhibit excellent waste heat recovery response, but still their efficiency requires improvement for commercial viability. Herein, a computational simulation is used to investigate the inter-layer coupling effect in AA-stacked NiO₂, PdO₂ and PtO₂ bilayers and has provided evidence of their experimental feasibility by demonstrating negative binding energy and positive phonon modes. An approximately twofold increase in ZT of these bilayers is reported, compared to their monolayer counterparts. The first reason being narrowing of the electronic band gap (E _g = 1.18 eV, 1.57 eV, 1.79 eV) and a rise in electrical conductivity brought on by longer relaxation time of carriers, which contributes to the enhancemen

SUBMITTER: Wani AF 

PROVIDER: S-EPMC12451456 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature