Theoretical exploration of molecular packing and the charge transfer mechanism of organic solar cells based on PM6:Y6

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Vol. 1; no. 48; pp. 25611 - 25619
• Main Authors: Xiang, Chongchen, Zhao, Qiming, Liu, Wanqiang, Cao, Jiamin, Zou, Yingping, Zhou, Hu
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 13.12.2022
• Subjects: Charge transfer; Cytology; Density functional theory; Dimers; Electron transfer; Energy charge; Energy conversion efficiency; Excitons; Fullerenes; Mathematical analysis; Molecular dynamics; Morphology; Photovoltaic cells; Quantum chemistry; Simulation; Solar cells; Stacking; Ultraviolet spectra

The active layer morphology of non-fullerene organic solar cells is one of the key factors affecting the power conversion efficiency (PCE); however, current experimental techniques cannot be used to directly observe the structural information at the electronic level. Molecular dynamics simulations a...