Heterogeneous tailoring of stacked 2D structures with varying chirality

Abstract

Recent developments in stacking of weakly bonded van der Waals of atomically thin layers has the potential of fabricating nano-systems with desired properties. In this effort, we carried out comprehensive molecular dynamics simulations to study the mechanical behaviour of boron nitride layer, graphene layer, and their stacked configurations using modified Tersoff and Lennard–Jones force fields under varied conditions. We evaluated their mechanical properties for distinct chirality angles ranging from 0∘ to 30∘ directions. We found that the (i) armchair configuration of the nano-structure possesses higher elastic modulus, irrespective of the stacking sequence and the applied strain rate, and (ii) elastic moduli of boron nitride AB-stacked configurations are higher than boron nitride monolayer. The effect of chirality angle was largely observed at higher strains. At lower strains, the effect of chirality angle is negligible for boron nitride/graphene heterogeneous structures. In this effort, we provide a comprehensive understanding of the mechanical properties of stacked configurations of boron nitride and graphene layers, accounting for the effect of chirality angle and strain rate for the design and development of the staking configurations of 2D nano-devices. © The Author(s), under exclusive licence to Springer Nature B.V. 2025.