{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Chowdhury S"],"funding":["Russian Science Foundation"],"pagination":["925"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9607344"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["12(10)"],"pubmed_abstract":["Ultra-thin diamond membranes, diamanes, are one of the most intriguing quasi-2D films, combining unique mechanical, electronic and optical properties. At present, diamanes have been obtained from bi- or few-layer graphene in AA- and AB-stacking by full hydrogenation or fluorination. Here, we study the thermal conductivity of diamanes obtained from bi-layer graphene with twist angle θ between layers forming a Moiré pattern. The combination of DFT calculations and machine learning interatomic potentials makes it possible to perform calculations of the lattice thermal conductivity of such diamanes with twist angles θ of 13.2∘, 21.8∘ and 27.8∘ using the solution of the phonon Boltzmann transport equation. Obtained results show that Moiré diamanes exhibit a wide variety of thermal properties depending on the twist angle, namely a sharp decrease in thermal conductivity from high for \"untwisted\" diamanes to ultra-low values when the twist angle tends to 30∘, especially for hydrogenated Moiré diamanes. This effect is associated with high anharmonicity and scattering of phonons related to a strong symmetry breaking of the atomic structure of Moiré diamanes compared with untwisted ones."],"journal":["Membranes"],"pubmed_title":["Ultra-Low Thermal Conductivity of Moire Diamanes."],"pmcid":["PMC9607344"],"funding_grant_id":["22-22-01006"],"pubmed_authors":["Demin VA","Chowdhury S","Kvashnin AG","Chernozatonskii LA"],"additional_accession":[]},"is_claimable":false,"name":"Ultra-Low Thermal Conductivity of Moire Diamanes.","description":"Ultra-thin diamond membranes, diamanes, are one of the most intriguing quasi-2D films, combining unique mechanical, electronic and optical properties. At present, diamanes have been obtained from bi- or few-layer graphene in AA- and AB-stacking by full hydrogenation or fluorination. Here, we study the thermal conductivity of diamanes obtained from bi-layer graphene with twist angle θ between layers forming a Moiré pattern. The combination of DFT calculations and machine learning interatomic potentials makes it possible to perform calculations of the lattice thermal conductivity of such diamanes with twist angles θ of 13.2∘, 21.8∘ and 27.8∘ using the solution of the phonon Boltzmann transport equation. Obtained results show that Moiré diamanes exhibit a wide variety of thermal properties depending on the twist angle, namely a sharp decrease in thermal conductivity from high for \"untwisted\" diamanes to ultra-low values when the twist angle tends to 30∘, especially for hydrogenated Moiré diamanes. This effect is associated with high anharmonicity and scattering of phonons related to a strong symmetry breaking of the atomic structure of Moiré diamanes compared with untwisted ones.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Sep","modification":"2025-04-26T11:59:50.567Z","creation":"2025-04-06T13:51:53.262Z"},"accession":"S-EPMC9607344","cross_references":{"pubmed":["36295684"],"doi":["10.3390/membranes12100925"]}}