Computational Design of All-Carbon Photovoltaics

We employ ab-initio computational approaches to study interfaces between different carbon nanomaterials (graphene nanoribbons, carbon nanotubes, graphene fragments) with different structures and surface chemistries. The presence of suitable type-II band alignment at these interfaces and significant light-absorption in the visible and infrared make all-carbon heterojunctions appealing as the active material in next-generation flexible photovoltaic devices, particularly given their greatly enhanced stability compared with polymer-based cells. Results for a wide range of carbon nanomaterials interfaces will be presented, and we will discuss possible applications of such a technology, extending the analysis to the thin-film device scale.