Abstract: The conversion of sunlight into electricity by photovoltaic materials is one of most attractive ways to satisfy the increasing demand of clean and sustainable energy. Nanoscience is strongly involved in this challenge since novel nanomaterials are needed to reach efficient, cheap and eco-friendly solar cells. The impressive technological progress of recent years comes together with the better understanding of the physical mechanisms underlying photoconversion, which involve multiple time and length scales, from the macroscopic down to the atomic ones. In this context, atomistic simulations have emerged as a powerful tool to design systems where the structure of the material is controlled at the molecular level.
Here, after a brief introduction of the scientific and technological aspects of solar cells, I will discuss a selection of physical problems related to inorganic and hybrid materials for photovoltaics, focusing on the role of atomistic simulations in elucidating properties and microstructure evolution of active materials.