Lennard-Jones interfacial parameters and cut-off modifications for layered buckled honeycomb bi-elemental crystals

Abstract

The burgeoning interest in layered materials, particularly bi-elemental systems, has prompted a need for accurate modeling of interlayer interactions. We present a comprehensive parameterization of the Lennard-Jones potential for 16 buckled honeycomb crystals with elements from group IV (C, Si, Ge, and Sn) and VI (O, S, Se, and Te). Through systematic first-principles calculations employing dispersion-corrected density functional theory, we obtained the interfacial energy and the corresponding equilibrium interlayer distance across AA, AB, and AC stacking configurations of the crystals. By the energy equation and the equilibrium condition, we not only analytically derived the parameters of Lennard-Jones potential for these bi-elemental materials via the graphical method but also refined the cutoff function, which substantially propelled the description ability of the potential. The parameterized potential with the modified cutoff function demonstrates excellent agreement with dispersion corrected density functional theory results. This work provides a reliable theoretical framework of the force field parameters for molecular dynamics simulations of emerging layered materials and their heterostructures, enabling accurate predictions of their mechanical behaviors.