Vibrational behavior of Stacked Boron Nitride/Graphene Heterogeneous Layers: A Comprehensive Atomistic Simulation Study

Abstract

Purpose: This study investigates the vibrational behavior of heterogeneous nanostructures composed of boron nitride (BN) and graphene layers. The objective was to explore how structural features—such as chirality angles, boundary conditions, and defects—affect the transverse natural frequency, with a focus on potential applications in nanoelectromechanical systems (NEMS). Method: Molecular dynamics simulations were performed to model pristine and defective configurations of BN, graphene, and BN/graphene (BN/G) hybrid layers. The vibrational response was analyzed using Fast Fourier Transform (FFT) technique. The effect of various factors—chirality angle, boundary condition (clamped–clamped and clamped–free), mono-vacancy and Stone–Wales defects, and geometric parameters—was systematically studied. Results: Graphene layers exhibited higher transverse natural frequencies compared to BN layers. The frequency response of BN/G heterogeneous structures was intermediate. Chirality angle and boundary conditions significantly influenced the natural frequency, with specific orientations yielding higher stiffness. Among the defects studied, monovacancies caused greater degradation in vibrational response than Stone–Wales defects, especially as defect density increased. Van der Waals interactions played a critical role, while the number of atomic layers had negligible effect. Conclusion: BN/G heterogeneous structures exhibit tunable vibrational properties, with performance depending on structural parameters and defect characteristics. These findings support their potential use in NEMS, where mechanical performance at the nanoscale is critical. © Springer Nature Singapore Pte Ltd. 2025.