Coarse-Grained Molecular Dynamics Simulations of Organic Semiconductor Thin Films

Example of Coarse Grained mapping of a pentacene molecule

The Master’s thesis aims to employ Coarse-Grained (CG) molecular dynamics simulations to model the polycrystalline structure of organic semiconductors (OSCs) thin films commonly used in electronic devices. By integrating back-mapping techniques, the study seeks to achieve atomistic-level resolution to facilitate simulations of charge and exciton transport. The research involves:

• Conducting all-atom simulations of OSC bulk structures.

• Deriving parameters for CG models and validating their accuracy against atomistic benchmarks.

• Developing back-mapping techniques for structural refinement.