Structural and Electronic Properties in Polymer-Based Solar Cells: A Theoretical Insight

摘要

In this contribution, we will first review our recent advances in the theoretical description at the atomistic level of the crystalline packing of polymer chains in solar cells. We will then describe the electronic parameters governing the rate of free charge generation based on simulations performed on prototypical P3HT/PCBM blends; this analysis will also be extended to hot dissociation processes.