Efficient hierarchical models for reactivity of organic layers on semiconductor surfaces

Abstract Computational modeling of organic interface formation on semiconductors poses a challenge to density functional theory‐based description due structural and chemical complexity. A hierarchical approach is presented, where parts the are successively removed in order increase computational efficiency while maintaining necessary accuracy. First, benchmark performed probe validity this for three model reactions five dispersion corrected functionals. Reaction energies generally well reproduced by generalized gradient approximation‐type functionals but accurate reaction barriers require use hybrid Best performance found system that does not explicitly consider substrate includes its templating effects. Finally, efficient used provide coverage dependent suggest synthetic principles prevention unwanted growth termination layers semiconductor surfaces.