2026-05-16T14:20:55Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:jedaa-bav25 2025-06-27T14:42:23Z openaire_data community-mcarchive

Un, Hio-Ieng Simoncelli, Michele Sirringhaus, Henning Un, Hio-Ieng Iwanowski, Kamil Orri, Jordi Ferrer Jacobs, Ian E. Fukui, Naoya Cornil, David Beljonne, David Simoncelli, Michele Nishihara, Hiroshi Sirringhaus, Henning 2025-06-27 Thermoelectric materials, enabling direct waste-heat to electricity conversion, need to be highly electrically conducting while simultaneously thermally insulating. This is fundamentally challenging since electrical and thermal conduction usually change in tandem. In quasi-two-dimensional conjugated coordination polymer films we discover a new advantageous thermoelectric transport regime, in which charge transport is defect-tolerant but heat propagation is defect-sensitive; it imparts the ideal mix of antithetical properties – temperature-activated, exceptionally low lattice thermal conductivities of 0.2 W m-1 K-1 below Kittel's limit originating from small-amplitude, quasi-harmonic lattice dynamics with disorder-limited lifetimes and vibrational scattering length on the order of interatomic spacing, and high electrical conductivities up to 2000 S cm-1 with metallic temperature dependence, notably in poorly crystalline structures with paracrystallinity > 10%. These materials offer attractive properties, such as ease of processing and defect tolerance, for applications, that require fast charge, but slow heat transport. The database contains the DFT-optimized structure of Cu3-BHT with 60 atoms in the primitive cell. application/octet-stream text/markdown https://doi.org/10.24435/materialscloud:f3-28 oai:materialscloud.org:jedaa-bav25 mcid:2025.99 eng Materials Cloud https://doi.org/10.48550/arXiv.2410.11555 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:jt-vr info:eu-repo/semantics/openAccess Creative Commons Attribution Non Commercial 4.0 International https://creativecommons.org/licenses/by-nc/4.0/legalcode thermoelectrics density-functional theory electronic structure structure-property relationship ERC Defect-tolerant electron and defect-sensitive phonon transport in quasi-2D conjugated coordination polymers info:eu-repo/semantics/other