Details

Autor(en) / Beteiligte

• Chen, Zhi-Xue
• Huang, Si-Qi
• Wang, Li-Li
• Zhao, Zhi-Wen
• Guo, Wen-Wen
• Liu, Chuan-Yin
• Wang, Yan-Ling
• Pan, Qing-Qing
• Su, Zhong-Min

Titel

Elucidating fluorination effect on benzodithiophene-based donor material in organic solar cells

Ist Teil von

• Computational and theoretical chemistry, 2024-07, Vol.1237, p.114658, Article 114658

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2024

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• [Display omitted] •The substitution of more fluorine atoms increases the electrostatic surface potential.•The improvement of electron/hole transfer in m2/N3-based devices facilitates charge separation.•The structure-performance relationship of all-small-molecule with different number of fluorine based organic solar cells were theoretically investigated. Side-chain engineering plays a crucial role in advancing the performance of organic solar cells (OSCs). Here, the symmetrical difluorophenyl molecule 1 (m1), the small molecule 2 (m2) and N3 were selected to systematically study the influences of fluorination on the photophysical properties. It was found that the planarity of the backbones of m1 and m2 facilitates charge transfer. Also, the investigated m1 or m2 and N3 show strong and broad light absorption in the visible region, demonstrating good short-circuit current density. Moreover, Compared to the m1/N3 system, the change in the number of fluorine atoms provides the m2/N3 system more favorable interfacial charge transfer mechanisms. In addition, the calculated electron separation rate and hole separation rate of the m2/N3 system are higher than those of the m1/N3 system, facilitating charge separation. We hope this work could provide theoretical guidance for further experimental work in molecular design, especially for fluorination.