Publication date: 15th December 2025
In recent years, a plethora of low-dimensional material have been designed and prepared to increase the performance of light harvesting and light-emitting technologies, and to develop new and attractive applications. The creation of intefaces amongst different dimensionalities leads to challenges and opportunities, which start to be explored both from experimental and computational approaches. To address these challenges, multiscle computational approaches are needed, surpassing the state of the art. Light absorption, exciton generation, charge transfer, transport and separation processes can be fully described with the correct computational method. In this talk, I will discuss the application of different computational approaches to assess the optoelectronic and transport properties of low-dimensional assemblies, going from 0D-0D towards 2D-2D interfaces. In particular, I will focus on graphene with donor-acceptor molecules, for the establishment of novel optoelectronic properties and provide an overview of new optoelectronic and transfer properties of organic interfaces consisting of low-dimensional mateirals assembly that allow to forecast interesting future perspectives for use in real devices.
