Research will focus on computational predictions of the properties of new two-dimensional materials

When designing advanced materials for applications in energy, electronics, and biotechnology, two-dimensional materials (2DM) are considered particularly promising. Developing novel synthetic 2DMs was the scope of the Collaborative Research Centre (CRC) 1415 “Chemistry of Synthetic Two-Dimensional Materials” that started in July 2020. Led by CASUS founding partner Dresden Technical University, the project progressed so well that the German Research Foundation now decided to extend the funding for another four years. CASUS scientists contributed significantly to the follow-up application and will now be part of the CRC. Hence, a significant amount of the funding of about 10 million euros can now be spent by the Görlitz-based researchers to advance their research on 2DMs.

The German Research Foundation (Deutsche Forschungsgemeinschaft, DFG) is a self-governing research funding organization in Germany. Based on a competitive procedure, it funds projects developed by the academic community itself. “This success is really important for CASUS, because this funding scheme is solely science-led,” says Prof. Thomas D. Kühne, CASUS Director and research team leader. “It is the first time that CASUS research will be financed with DFG resources.”

In addition to himself as well as Prof. Thomas D. Heine (CASUS Visiting Faculty) and PD Dr. Agnieszka B. Kuc (CASUS Group Leader), two additional principal investigators of Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dr. Arkady Krasheninnikov and Dr. Rico Friedrich, will also benefit from participating in this initiative by an increased recognition and visibility within the German research community. In total, five HZDR scientists and their teams are involved in the second phase of the CRC 1415 “Chemistry of Synthetic Two-Dimensional Materials”:

The decision about the continuation of CRC 1415 was announced in late May. In total, the DFG will fund eleven new CRC all over Germany and extend the funding of twenty-two existing CRC for another funding period. CRC enable work on innovative, ambitious and long-term research projects in a network and are thus intended to support the development of priorities and structures at the applicant universities.

Nanomaterials like no other

2DMs represent a class of nanomaterials that consist either of a single or up to ten layers of a material. At the atomic or molecular level they are characterized by a strongly delineated structure. The unique electronic, magnetic and catalytic properties of such layered 2DMs are due to the strong in-plane bonding and only relatively weak interactions between the layers. Research focuses on different application areas. An apt example are 2DMs as novel photocatalysts to e. g. split water into hydrogen and oxygen. But novel 2DMs could also emerge as materials improving different properties of batteries and fuel cells.

The interdisciplinary CRC consortium “Chemistry of Synthetic Two-Dimensional Materials” starting in October 2024 with its second phase is composed of 24 scientists. It aims to develop novel synthetic 2DMs with high structural definition. Another focus is the development of in situ and ex situ characterization methods. The CASUS team is mainly tackling the third topic of the research program: to describe and explain the chemical and physical phenomena of 2DMs using advanced computational methods and theoretical models, and to predict the formation of 2DMs.

“In the past four years, we have gained extensive expertise at the CRC with regard to the establishment and further development of new synthesis methods for inorganic, organic and hybrid 2DMs,” explains CRC spokesperson Prof. Xinliang Feng from Dresden Technical University. “We have advanced the development of new and the adaptation of existing characterization methods to the special features of 2DMs and have established experimentally and theoretically combined methods for investigating the structure-property relationship in 2DMs.”

“Over the next four years, we will develop novel computational methods including machine learning and high-throughput computation techniques to simulate large-scale 2DMs at CASUS,” adds Kühne. “After establishing even more structure-property relationships our goal is to in silico predict candidates for novel 2DMs that have certain predetermined properties.”

About the Center for Advanced Systems Understanding

CASUS was founded 2019 in Görlitz/Germany and pursues data-intensive interdisciplinary systems research in such diverse disciplines as earth systems research, systems biology or materials research. The goal of CASUS is to create digital images of complex systems of unprecedented fidelity to reality with innovative methods from mathematics, theoretical systems research, simulations as well as data and computer science to give answers to urgent societal questions. The founding partners of CASUS are the Helmholtz-Zentrum Dresden-Rossendorf (HZDR), the Helmholtz Centre for Environmental Research in Leipzig (UFZ), the Max Planck Institute of Molecular Cell Biology and Genetics in Dresden (MPI-CBG), the Technical University of Dresden (TUD) and the University of Wrocław (UWr). CASUS, managed as an institute of the HZDR, is funded by the German Federal Ministry of Education and Research (BMBF) and the Saxon State Ministry for Science, Culture and Tourism (SMWK).

Two different layers of 2DM stacked upon each other: Each layer consists of both transition metal atoms (purple and green spheres) and certain atoms from the oxygen group (yellow and orange spheres). The effect of this combination of layers is that electrons (e-) reside in one of the layers but the holes where the electrons come from (h+) will stay in the other layer. The longer such spatial separations of e- and h+ can be maintained the better as then more technical applications come within reach, for example in excitonic, optoelectronic, valleytronic or photonic devices.

© A. Kuc/CASUS