Thermodynamics of interface formation between Hexa-Peri Hexabenzocoronene and Cupric oxide

•Formalism was developed to predict ultra-thin interfacial layer between solids.•This is unique to similar and dissimilar systems with scarce thermodynamic data.•Applicability was tested to Hexa-Peri Hexabenzocoronene–Cupric oxide interface.•Model predicted graphene interfacial layer is concurrent with experimental results.

A thermodynamic formalism has been developed to predict the formation of an ultra-thin interfacial layer at a solid–solid interface. To derive the thermodynamic expressions at crystalline–crystalline as well as crystalline–amorphous interfaces, as used in this study, Miedema's semi-empirical approach is used. This formalism is then applied to understand the interfacial layer formation between the organic Hexa-Peri Hexabenzocoronene and inorganic Cupric oxide layers at room temperature. It is found that, graphene interfacial layer formation is thermodynamically favorable. This prediction is in agreement with the experimental observations from literature.