Quantum calculations help new process to build 2D materials

The calculations aided Graz University of Technology's research into the growth of hexagonal boron nitride (h-BN), a honeycomb crystal structure almost identical to graphene.

In a statement, Dr Anton Tamtögl, the project lead from Graz University of Technology, said: "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."

Ultra-thin 2D materials can be grown by exposing a hot metal surface to a specific gas, which results in the gas decomposing on the metal and forming the desired 2D material. Due to the hot temperatures involved, it is difficult to monitor the growth of 2D materials during the several intermediate steps involved before the 2D material is completed.

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The results obtained by Graz’s group show that other 2D surface structures can be isolated before h-BN is formed.

Quantum mechanical calculations led by Surrey’s Dr Marco Sacchi have allowed their colleagues to understand that these ordered structures are made by regularly spaced nanopores of h-BN. This is the first time that these open structures have been identified, and their role during the growth of h-BN has been observed.

Surrey’s Dr Marco Sacchi said: "We proved that the combination of experiments and quantum chemical calculations can provide new and important insight into the growth of 2D materials.

"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."

The research has been published in Nanoscale Horizons.