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A computational approach for predictive simulations of the nanoscalemorphology in the early steps of the formation of the interface between metalsand organic molecular semiconductors is presented. Despite the relevance of themetal-molecule junction for the development of electronic applications,structural details at the interface are often difficult to assess. Ourapproach, based on the integration of density functional theory with methodsfor the simulation of growth dynamics, allows to unravel the structural detailsof the formation of gold aggregates onto molecular materials. Simulations areapplied to investigations of the initial steps in the formation of goldclusters at the interface with prototypical p-type and n-type organic molecularsemiconductors. Results show a striking correlation between the morphology ofthe metal-organic interface, the details of the molecular structure and thepeculiar metal-molecule interaction, also highlighting the role of fabricationconditions.

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