Thionation of NDI molecules as a revolutionary approach in photovoltaic properties | ||
| Advances in Energy and Materials Research | ||
| مقاله 3، دوره 1، شماره 4، اسفند 2024، صفحه 18-27 اصل مقاله (1002.05 K) | ||
| نوع مقاله: Research Article | ||
| شناسه دیجیتال (DOI): 10.22091/jaem.2025.10922.1014 | ||
| نویسندگان | ||
| Hamid Reza Shamlouei* 1؛ Nurullah Khurshidvand* 2؛ Reza Safari3 | ||
| 1Department of Chemistry, University of Lorestan, Khorramabad, Iran | ||
| 2Department of Chemistry, Faculty of Sciences, Islamic Azad University of Arak, Arak, Iran. | ||
| 3Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran. | ||
| چکیده | ||
| 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. | ||
| کلیدواژهها | ||
| Photovoltaic properties؛ Organic solar cells؛ Donor-Acceptor-Donor molecule؛ NDI molecule؛ Fill factor | ||
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