Understanding and tailoring the nucleation and growth of 2D semiconductors by molecular dynamics simulations (M03)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Physical Chemistry of Solids and Surfaces, Material Characterisation
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 538767711

Project M3 provides an atomic-scale description of the dynamics of surface-surfactant-solvent interactions for rationalizing self-assembly steps and reactive events (as in C1, C3, C5). These studies explicitly involve the nascent solid phase, its reorganization upon defects incorporation and the association of molecular reactants and their ligands on the solid surface. They will serve to highlight solvent effects as a tool able to influence the growth morphology in solution-based methods (C1, C5, S3, F3, F6) as opposed to gas-phase techniques. The insight gained by exploiting the Kawska-Zahn molecular dynamics method will guide the design of surface functionalization for ad-layer nucleation and growth, including guides for the stabilization of two-dimensional crystals (C3, F5). Interaction potentials will be benchmarked to M1, M2, while M3 will provide interesting structures as input to M1, M2. M3 will identify fundamental structural features and dynamic processes for M4, M5. It will also rely on a constant comparison with experimental results in S2, S5.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1719: Next-generation printed semiconductors: Atomic-level engineering via molecular surface chemistry
• Applicant Institution: Friedrich-Alexander-Universität Erlangen-Nürnberg
• Project Head: Professor Dr. Dirk Zahn, since 7/2025