Research Area C
Research area C) Theory will advance the 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 C aims to develop theoretical modelling to predict the 2DM’s formation and physical/chemical properties. In this research area, six principal investigators from TUD and HZDR are centred to theoretically 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 exploiting the structure-property relationship using a portfolio of methods. In combination with the comprehensive experimental investigations in research areas A and B, the theoretical contribution is essential to provide an understanding of the structure and the stability of 2DMs, the molecular arrangement and interaction in solution or 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 and mechanical properties. The projects of research area C are summarized below:
The theoretical feedback from research area C will further support research area A for the optimization of the design and synthesis of 2DMs. Thus, a dynamic cyclic research route for our 2DMs (represented as: A⇄B⇄C⇄A) will be continuously carried out, creating synergies between all research areas and connecting the whole consortium.