Morphing graphene-based systems for applications: perspectives from simulations

TL;DR

This paper reviews atomistic and coarse-scale modeling approaches to functionalize and understand the morphology-property relationships in graphene systems for various high-tech applications.

Contribution

It provides a comprehensive overview of modeling techniques for graphene, emphasizing atomistic methods and their applications in functionalization and property prediction.

Findings

Atomistic models effectively predict graphene's properties.

Coarser models enable large-scale simulations.

Modeling guides graphene functionalization strategies.

Abstract

Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications require its functionalization, e.g. with substitution of carbon atoms or adhesion of chemical species, creation of defects, modification of structure of morphology, to open electronic band gap to use it in electronics, or to create 3D frameworks for volumetric applications. Understanding the morphology-properties relationship is the first step to efficiently functionalize graphene. Therefore a great theoretical effort has been recently devoted to model graphene in different conditions and with different approaches involving different level of accuracy and resolution. Here we review the modeling approaches to graphene systems, with a special focus on atomistic level methods, but extending our analysis onto coarser scales. We illustrate the methods by means of applications with possible potential impact.