Early steps in the formation of the interface between organic molecular semiconductors and metals: a computational approach

A computational approach for predictive simulations of the nanoscale morphology in the early steps of the formation of the interface between metals and organic molecular semiconductors is presented. Despite the relevance of the metal-molecule junction for the development of electronic applications, structural details at the interface are often difficult to assess. Our approach, based on the integration of density functional theory with methods for the simulation of growth dynamics, allows to unravel the structural details of the formation of gold aggregates onto molecular materials. Simulations are applied to investigations of the initial steps in the formation of gold clusters at the interface with prototypical p-type and n-type organic molecular semiconductors. Results show a striking correlation between the morphology of the metal-organic interface, the details of the molecular structure and the peculiar metal-molecule interaction, also highlighting the role of fabrication conditions.