Excited States Simulation of Organic Solar Cell Materials
Title: Excited States Simulation of Organic Solar Cell Materials
DNr: LiU-compute-2024-25
Project Type: LiU Compute
Principal Investigator: Bei Yang <bei.yang@liu.se>
Affiliation: Linköpings universitet
Duration: 2024-09-01 – 2025-09-01
Classification: 10407


Organic solar cells develop rapidly since 2016 because of the high progress in non-fullerene-based devices arising from the significantly decreased energy loss without sacrificing light-harvesting efficiency. However, the efficiencies of organic solar cells are still far behind that of inorganic solar cells and perovskite solar cells. This is still related to the relatively high energy loss in the organic solar cell. So, find out the intrinsic reasons for the improvements obtained so far is very important to understand the mechanism in energy loss and also will be helpful for further development in device performance. The emission properties of active layers play an important role in the energy losses. High quantum efficiency has been demonstrated to be favorable for a low energy loss. We aim to find out the relationships between material chemical structure and quantum efficiency, and have gotten many experimental data but still lack the theoretical support. We plan to do Gaussian simulations about the absorption and emission processes, which we think should be a good support in our project.