Title:	Investigations of aggregation of OPV materials
DNr:	LiU-compute-2024-45
Project Type:	LiU Compute
Principal Investigator:	Xiaoke Liu <xiaoke.liu@liu.se>
Affiliation:	Linköpings universitet
Duration:	2024-12-10 – 2026-01-01
Classification:	10407
Keywords:

Abstract

Since 2016, organic solar cells (OSCs) have developed rapidly, largely due to advancements in non-fullerene-based devices. These advancements have significantly reduced energy losses while maintaining high light-harvesting efficiency. However, the efficiencies of OSCs still lag behind those of inorganic and perovskite solar cells, primarily due to relatively high energy losses in OSCs. Identifying the intrinsic factors behind these improvements is crucial for understanding energy loss mechanisms and advancing device performance. The emission properties of active layers play a key role in energy losses. High quantum efficiency has been shown to correlate with reduced energy loss. Our goal is to explore the relationship between the chemical structure of materials—particularly intermolecular interactions in their aggregated states—and quantum efficiency. While we have gathered extensive experimental data, we lack the necessary theoretical framework to support our findings. To address this, we plan to use Gaussian simulations to study absorption and emission processes, which we believe will provide valuable theoretical insights to bolster our project.