ABSTRACT
2D systems are an emerging class of material that was discovered only a decade ago. They consist of infinite slabs only a few-atoms wide, and as it occurs for other low-dimensional systems, such as nanoparticles and nanowires, they present unique and interesting properties. Being ultra-thin, they can also be used as building blocks to generate nanosheets or heterostructures, that have the potential of combining and even enhancing the different properties of its constituent 2D layers. In this chapter, two types of material will be discussed. The Van der Waals heterostructures, that present strong in-plane bonds of ionic or covalent character, and weak inter-plane interaction of Van der Waals character. More general heterostructures, where a 2D layer interacts more strongly with support or even with another 2D material. A few recent studies will be presented and the difficulties one usually finds from a computer simulation perspective will be highlighted. The current existing databases of theoretically predicted stable 2D materials and the properties they contain will also be mentioned.
