Coherent phonon transport in 2D layered [Formula: see text] metal organic frameworks.

ABSTRACT: Two-dimensional metal-organic frameworks (2D MOFs) offer tunable interlayer coupling and low lattice stiffness, making them a compelling system for exploring stacking-dependent heat transport. In this work, we present a full ab initio investigation of lattice dynamics and thermal transport in copper benzenehexathiolate ([Formula: see text]), focusing on three distinct stacking arrangements: AA, AB, and C. Our phonon calculations show that AB is dynamically unstable, whereas the C phase is the thermodynamic ground state, lower in energy than AA by [Formula: see text] meV per formula unit, and features covalent Cu-S interlayer bonds that stiffen interlayer modes and enhance through-plane transport. Using Boltzmann transport (BTE-RTA) together with the Wigner formalism, we find that coherent

SUBMITTER: Dettori R 

PROVIDER: S-EPMC12638833 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature