Unveiling Novel Physical Properties through Potential Energy Surface Analysis in Shifting GeC Bilayers

The recent interest in the ability of relative shifting between two-dimensional (2D) layered nanomaterials to alter their physical properties has been increasing. For any system, it is crucial to examine the potential energy surface (PES) corrugation, which is a function of the relative position of two sheets in terms of interlayer interaction. Understanding PES corrugation involves determining the intrinsic resistance arising from the frictional force that causes energy dissipation. In this study, we investigate the PES of 2D polar GeC bilayers with two types of species ordering within the framework of Density Functional Theory. We found that the PES depends on the stacking arrangement and species ordering, with the lowest PES occurring at the shortest interlayer distance either in AB or AA stacking with C-Ge ordering, indicating the crucial role played by the electrostatic interlayer interaction. Furthermore, the study revealed a correlation between the PES and interlayer equilibrium distance. This comprehensive theoretical investigation is expected to provide significant insights into the field of 2D nanomaterials and could benefit several advanced applications such as electronics, energy storage, nanomechanics, and optoelectronics.