Thionation of NDI molecules as a revolutionary approach in photovoltaic properties

Document Type : Research Article

Authors

1 Department of Chemistry, University of Lorestan, Khorramabad, Iran

2 Department of Chemistry, Faculty of Sciences, Islamic Azad University of Arak, Arak, Iran.

3 Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran.

10.22091/jaem.2025.10922.1014

Abstract

This work introduces the effect of thionation using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) on the photovoltaic properties of naphthalene diimide-carbazole molecule for application in organic solar cells. According to the obtained results, the optical, electronic, and photovoltaic properties after thionation were significantly improved compared to the virgin molecule. The results of calculations of dipole moment, polarizability, and hyperpolarizability showed that thionation significantly increases the charge density distribution. The open circuit voltage of each of the studied structures was calculated with the PC61BM receiver, and the results showed an improvement in performance after thionation. The value of the open circuit voltage for the naphthalene diimide-carbazole molecule was 1.54 V, which increased to 1.61 V after thionation. Finally, high values of fill factor and light harvesting efficiency predict significant power conversion efficiency after thionation. These outcomes position our modified molecule as a promising candidate for advancing organic solar cell technology, offering a pathway toward more efficient and effective photovoltaic devices.

Keywords

Main Subjects

Advances in Energy and Materials Research
Volume 1, Issue 4
December 2024
Pages 18-27

Files

Share

How to cite

Statistics