Project Summary

There are now many examples of naturally occurring materials that can exist in a two-dimensional form, that is, as atom-thick single layer materials. Graphene, silicene and MoS2 are the classic examples, and more recently phosphorene, graphyne, stanene, antimonene, metal oxides and other transition metal dichalcogenides and the more complex MXenes. Already these 2D materials are being used as building blocks to create hybrid materials with interesting and useful properties; for example the conductive properties of graphene combined with the optical properties of MoS2 to create photoactive materials. Combining materials with different work functions can lead to photoexcited electrons and holes accumulated in different layers, giving rise to indirect excitons as observed for MoS2/WSe2 and MoSe2/WSe2 . Such excitons have long lifetimes presenting great opportunities for advances in several fields.

This is a recent and rapidly expanding area of research where the term ‘van der Waals heterostructures’ has been coined to describe these emerging materials. In Nature in 2013, Geim and Grigorieva15 foreshadowed a rapid expansion in 2D hybrid materials “with so many 2D crystals, sequences and parameters to consider, the choice of possible van der Waals structures is limited only by our imagination”, but caution that “even with the 2D components that have been shown to be stable, it will take time and effort to explore the huge parameter space”.Some of these hybrid materials will be stable and have interesting and useful properties. The challenge is to identify which ones and then make them.

The aim of this project is to build on these very promising proof of concept studies and use computational materials science including new artificial evolutionary methods to rapidly screen stable, novel hybrid materials with useful device properties built from a large number of permutations of these 2D building blocks. The most promising hybrids would then be made and tested experimentally using surface chemistry approaches on the road to building devices with unprecedented properties.

Research Group

Shapter Group

Keywords

​Nanomaterials, computation

Project members

Lead Investigator

Professor Joe Shapter

Senior Group Leader
Shapter Group
Pro-Vice-Chancellor (Research Infrastructure)
Office of Pro-Vice-Chancellor (Research Infrastructure)

Researchers Involved


Mike Ford, Dave Winkler