Suppressing phonon propagation in two-dimensional aperiodic graphene/h-BN superlattice with rough interfaces.

Thermal phonon localization, rooted in phonon wave nature, is widely observed in disordered atomic systems. Binary superlattices, with structural diversity from abundant interfaces, allow for disorder introduction by engineering interfacial structures. In this study, two different disorder entities, namely, aperiodicity (randomized layer thicknesses) and interfacial mixing, were introduced to graphene/h-BN superlattices. Molecular dynamics simulations revealed that both disordered structures can significantly reduce the thermal conductivity, with interfacial mixing more effectively impeding thermal transport. The combined effect of these disorders further decreased thermal conductivity. The underlying mechanism involves Anderson localization of phonons, demonstrated by the exponential decay of phonon transmission and suppressed phonon participation ratio. Phase-breaking interactions at higher temperatures delocalize localized modes. This study offers valuable guidance for structurally designing materials targeting low thermal conductivity through the manipulation of phonon localization. [ABSTRACT FROM AUTHOR]