Research Area C

Research area C) Theory advances theoretical description of 2DMs, including their structure-property relationships, formation processes, and the impact of defects, taking advantage of state-of-the-art methods ranging from high-level first-principles methods to kinetic Monte Carlo (kMC) simulations.

Research area theory will study all aspects ranging from the formation to the properties of 2DMs, including the prediction of new 2DMs designed by in silico chemical functionalization and by data science techniques, and by exploiting the structure-property relationship. In combination with the comprehensive experimental investigations, the theoretical contribution is essential to provide an understanding of the structure and the stability of 2DMs, the molecular arrangement and interaction in solution, on surface, or at interfaces, the chemical reaction mechanisms, the strain effects and the defect impacts, and potential functions based on the predicted optical, electrical, thermal, catalytic, magnetic and mechanical, ion transport, and ion storage properties.

7 principal investigators from TUD and HZDR are well centred to theoretically investigate synthetic 2DMs using a portfolio of methods.