Quantum Calculations Reveal New Way to Build 2D Materials

University of Surrey researchers have used quantum calculations to discover a new phase of two-dimensional (2D) materials that could be utilised to develop the next generation of fuel-cell devices, the journal Nanoscale Horizons reported.

The quantum calculations have assisted Graz University of Technology’s research into the growth of a promising 2D material, hexagonal boron nitride (h-BN). This material has a similar honeycomb crystal structure to the most famous 2D material, graphene, often referred to as a ‘wonder material’.

A common way to grow ultra-thin 2D materials is by exposing a hot metal surface to a specific gas. This causes the gas to decompose on the metal, resulting in the formation of the desired material. It is hard to monitor the growth of 2D materials during the intermediate steps of their formation, due to the high temperatures involved in the process.

The results from the Graz University of Technology study revealed that, before h-BN is formed, other 2D surface structures can be isolated.

“The nanoporous phases discovered during our research are not of purely academic interest – they offer the potential for applications such as sensor materials, nanoreactors, and membranes. This work illustrates that fundamental physics and chemistry offer routes to truly relevant nanotechnology applications," Dr. Anton Tamtögl, the project lead from Graz University of Technology, said.

The quantum mechanical calculations, used by a team of researchers led by the University of Surrey’s Dr Marco Sacchi, have enabled their colleagues to understand that these ordered structures are made by regularly spaced holes (so-called nanopores) of h-BN. This is the first time that these open structures have been identified and the role of the nanopores during h-BN growth have been observed.

“We proved that the combination of experiments and quantum chemical calculations can provide new and important insight into the growth of 2D materials," Dr. Sacchi said.  

“We are already planning to employ our method for studying the growth of other 2D materials, and we are working with international collaborators to find ways to accelerate the development of these promising materials.”

Adrian Ruckhofer from Graz University of Technology added, “Finding a new phase for such a well-known and technologically important 2D material is like discovering a completely new species of butterfly in your own garden.”

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