Yassine Doggui Mohamed, Oussama Zouaghi Mohamed, Frapper Gilles, Guegan Frédéric, Arfaoui Youssef
Laboratory of Characterizations, Applications & Modeling of Materials (LR18ES08), Department of Chemistry, Faculty of Sciences, University of Tunis El Manar 2092 Tunis Tunisia
IC2MP UMR 7285, Université de Poitiers - CNRS 4, Rue Michel Brunet TSA 51106-86073 Cedex 9 Poitiers France.
RSC Adv. 2023 Nov 20;13(48):33943-33956. doi: 10.1039/d3ra05063g. eCollection 2023 Nov 16.
Metallo-dithiaporphyrin small molecules have been designed by substituting Ru(ii) with various transition metals at the same oxidation state (M = Mn, Fe, Ni, Cu) as donor materials for Bulk Heterojunction Organic Solar Cells (BHJ-OSCs). Density functional theory (DFT) and time-dependent DFT (TD-DFT) have been used to study the optoelectronic properties of metallo-dithiaporphyrin at various functionals and basis sets. We discovered that the open-circuit voltage () value increases when Ru(ii) in Ru(STTP)Cl (STTP = tetra--tolyldithiaporphyrin) is substituted. In addition, the light harvesting efficiency (LHE) of nickel, manganese, and iron complexes was found to be similar to that of ruthenium, and the iron complex furthermore presented a comparable charge transfer in the excited state corresponding to the Q-band, compared to Ru(STTP)Cl. Hence M(STTP)Cl (M = Mn, Fe, Ni) appear to be potential low cost candidate donor molecules within a bulk heterojunction solar cell. We further propose suitable engineered acceptor pigments, fitted to provide a good overall solar cell efficiency.
通过用处于相同氧化态的各种过渡金属（M = Mn、Fe、Ni、Cu）取代Ru(ii)，设计出了金属二硫杂卟啉小分子，作为体异质结有机太阳能电池（BHJ - OSCs）的供体材料。密度泛函理论（DFT）和含时密度泛函理论（TD - DFT）已被用于研究金属二硫杂卟啉在各种泛函和基组下的光电性质。我们发现，当Ru(STTP)Cl（STTP = 四 - 对甲苯基二硫杂卟啉）中的Ru(ii)被取代时，开路电压（）值会增加。此外，发现镍、锰和铁配合物的光捕获效率（LHE）与钌的相似，并且与Ru(STTP)Cl相比，铁配合物在对应于Q带的激发态下还呈现出相当的电荷转移。因此，M(STTP)Cl（M = Mn、Fe、Ni）似乎是体异质结太阳能电池中有潜力的低成本候选供体分子。我们进一步提出了合适的经过工程设计的受体颜料，以提供良好的整体太阳能电池效率。
