Optoelectronic properties of Ag2S/graphene and FeS2/graphene nanostructures and interfaces: A density functional study including dispersion forces

Abstract The optoelectronic properties of several Ag 2 S/graphene and FeS /graphene nanostructures are examined through density functional theory calculations including dispersion forces. First, we analyzed the electronic structure S nanocluster models, as prototypes quantum dots, focusing on absorption spectra. In case nanoparticle, both ferro- antiferromagnetic arrangements were considered. Then, nanoclusters adsorbed top graphite graphene slab models to study stability systems well effect nanocluster–surface interaction in structure, an insight into electron injection mechanisms these systems. Finally, interface consisting or thin films a layer, built their examined. Overall, results obtained this work, support suitability for usage solar cells. Graphical abstract