Tuning Thermal Conductivity and Electron-Phonon Interactions in Carbon and Boron Nitride Moiré Diamanes via Twist Angle Manipulation (2505.18127v1)

Abstract: We have investigated the effect of interlayer twist angle on the in-plane lattice thermal conductivity and the band gap renormalization in diamane-like hydrogenated bilayer boron nitride (BN) and graphene Moir\'e lattices. Machine learning moment tensor potentials were used for calculating energies and forces of interatomic interactions. The methods based on the solution of the Boltzmann transport equation (BTE) for phonons and the Green-Kubo (GK) formula were utilized to obtain LTC values. The 20-40\% difference in LTC values obtained with GK and BTE-based methods showed the importance of high-order anharmonic contributions to LTC in the BN-based lattice with $\theta=21.8^\circ$ and all considered graphene-based structures. Significant reduction (by 4.5 - 9 times) of the in-plane LTC with the increase in the twist angle was observed in the Moir\'e lattices. This LTC reduction is caused by the decrease of phonon lifetimes. The phonon lifetimes decrease due to the growth of structural disorder in the Moir\'e lattices with the twist angle increase. We also show that the growth of disorder with increasing twist angle affects the electron-phonon interactions. This leads to higher band gap renormalization (induced by classical nuclei motion) at higher twist angles. High band gap renormalization (even at T = 0 K) values obtained considering the quantum nuclear effects are caused by the high frequencies of lattice vibrations in the Moir\'e lattices. These high frequencies are caused by the presence of light hydrogen atoms on the surfaces of the structures. Understanding of the twist-angle-induced disorder effect on phonon properties, LTC and electron-phonon coupling in the Moir\'e lattices provides a fundamental basis for manipulating the thermal and electronic properties of these structures, making them promising for applications in thermoelectrics, microelectronics and optoelectronics.