Review, Atomistic simulations of two dimensional materials: insights from first principles and molecular dynamics methods.
Atomistic simulations of two dimensional materials.
DOI:
https://doi.org/10.65273/hhit.jna.2025.1.1.17-32Keywords:
2D Materials, DFT, Graphene, Mechanical Properties, Molecular Dynamics.Abstract
Computational methods have become indispensable tools for the discovery and characterization of two-dimensional (2D) materials. This review focuses on the powerful synergy between Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations in understanding these atomically thin systems. We highlight how DFT serves as the cornerstone for predicting fundamental electronic properties such as band structure, defect states, and electronic transport in 2D materials like graphene and transition metal dichalcogenides (TMDs). Concurrently, MD simulations with accurately parameterized force fields provide critical insights into their mechanical resilience, thermal transport, and defect-driven fracture mechanisms. The integration of these two methods enables a multiscale approach to material design, from predicting quantum phenomena at the nanoscale to modeling large-area mechanical performance. This review demonstrates the pivotal role of atomistic simulations in unlocking the vast potential of 2D materials for next-generation electronics, energy, and sensor technologies.
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