Title:	Structure-Property Investigation Between Organic Solar Cell Materials and Quantum Efficiency
DNr:	LiU-compute-2024-44
Project Type:	LiU Compute
Principal Investigator:	Bei Yang <bei.yang@liu.se>
Affiliation:	Linköpings universitet
Duration:	2024-11-26 – 2025-12-01
Classification:	10407
Keywords:

Abstract

The emission properties of organic solar cell (OSC) materials play a critical role in determining device performance. High quantum efficiency has been shown to favor higher device efficiency. Consequently, significant efforts have been made to identify the factors influencing the quantum efficiency of OSC materials. Computational approaches are among the most essential methods used in these investigations. However, the structure-property relationship between OSC molecules and their quantum efficiencies remains unclear. Our previous studies suggest that the key challenge lies in the limited consideration of geometry variation. Most studies focus solely on a single geometry, typically the global minimum on the potential energy surface, which provides an incomplete understanding of the materials' comprehensive properties. To achieve a more thorough understanding of OSC molecules, we aim to explore the possible geometries of both the ground state and the first excited state, as these collectively determine the optical properties of the materials.