biostudies-literatureChowdhury SRussian Science Foundation925https://www.ebi.ac.uk/biostudies/studies/S-EPMC9607344biostudies-literatureUnknown12(10)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.MembranesUltra-Low Thermal Conductivity of Moire Diamanes.PMC960734422-22-01006Demin VAChowdhury SKvashnin AGChernozatonskii LAfalseUltra-Low Thermal Conductivity of Moire Diamanes.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.2022-01-01T00:00:00Z2022 Sep2025-04-26T11:59:50.567Z2025-04-06T13:51:53.262ZS-EPMC96073443629568410.3390/membranes12100925