CRC 951/2: Exploring Molecular-Scale Structure Formation of HIOS by All-Atom Molecular Dynamics Computer Simulations (SP A01)

This project explores the molecular scale (0.1-10 nm; 0.001-100 ns) structure formation of HIOS by applying (classical) atomistically resolved molecular dynamics computer simulations of conjugated organic molecules (COMs) on inorganic semiconductor surfaces. The influence of coverage, type, and local polarity of COMs, as well as various surface terminations/defects of the semiconductor surface will be systematically investigated. The results will serve as a guide for structural experiments and ab-initio and mesoscale theories.