132444 20260217205505.0 doi 10.1103/PhysRevB.109.035417 sideral 137574 ART-2024-137574 eng Pan, Lijun Machine learning boosted a b i n i t i o study of the thermal conductivity of Janus PtSTe van der Waals heterostructures 2024 Access copy available to the general public Unrestricted Calculating the thermal conductivity of heterostructures with multiple layers presents a significant challenge for state-of-the-art ab initio methods. In this study we introduce an efficient neural-network force field (NNFF) to explore the thermal transport characteristics of van der Waals heterostructures based on PtSTe, using both the phonon Boltzmann transport equation and molecular dynamics (MD) simulations. Besides demonstrating a remarkable level of agreement with both theoretical and experimental data, our predictions reveal that heterogeneous combinations like PtSTe − PtTe 2 display a notable reduction in thermal conductivity at room temperature, primarily due to broken out-of-plane symmetries and the presence of weak van der Waals interactions. Furthermore, our study highlights the superiority of MD simulations with NNFFs in capturing higher-order anharmonic phonon properties. This is demonstrated through the analysis of the temperature-dependent thermal conductivity curves of PtSTe-based van der Waals heterostructures and advances our understanding of phonon transport in those materials. info:eu-repo/semantics/openAccess by https://creativecommons.org/licenses/by/4.0/deed.es 3.7 2024 MATERIALS SCIENCE, MULTIDISCIPLINARY 208 / 461 = 0.451 2024 Q2 T2 PHYSICS, CONDENSED MATTER 30 / 80 = 0.375 2024 Q2 T2 PHYSICS, APPLIED 66 / 187 = 0.353 2024 Q2 T2 1.303 2024 Electronic, Optical and Magnetic Materials 2024 Q1 Condensed Matter Physics 2024 Q1 6.2 2024 info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Carrete, Jesús (orcid)0000-0003-0971-1098 Wang, Zhao Madsen, Georg K. H. 109, 3 (2024) Phys. Rev. B Physical Review B 2469-9950 Code and data for "Machine-learning-boosted ab-initio study of the thermal conductivity of Janus PtSTe van der Waals heterostructures" https://zenodo.org/records/10417653 1756793 http://zaguan.unizar.es/record/132444/files/texto_completo.pdf Postprint 3214535 http://zaguan.unizar.es/record/132444/files/texto_completo.jpg?subformat=icon icon Postprint oai:zaguan.unizar.es:132444 articulos driver 2026-02-17-20:23:08 ARTICLE