Modeling and simulations for 2D materials: a ReaxFF perspective

Recent advancements in the field of two-dimensional (2D) materials have led to the discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale simulation methods have played a key role in these discoveries. In this review, we provide an overview of the recent progress in ReaxFF force field developments and applications in modeling the following layered and nonlayered 2D materials: graphene, transition metal dichalcogenides, MXenes, hexagonal boron nitrides, groups III-, IV- and V-elemental materials, as well as the mixed dimensional van der Waals heterostructures. We further discuss knowledge gaps and challenges associated with synthesis and characterization of 2D materials. We close this review with an outlook addressing the challenges as well as plans regarding ReaxFF development and possible large-scale simulations, which should be helpful to guide experimental studies in a discovery of new materials and devices.

Automated summary

Recent advancements in the field of 2D materials have led to the discovery of a wide range of materials with intriguing properties. Atomistic-scale simulation methods, specifically the ReaxFF force field, have played a key role in modeling and understanding these materials. This review provides an overview of the recent progress in ReaxFF-based simulations for various 2D materials and discusses the challenges and future directions in synthesis and characterization. The insights gained from this review will guide experimental studies in discovering new materials and devices.