Tegegn Dereje Fedasa, Belachew Habtamu Zewude, Wirtu Shuma Fayera, Salau Ayodeji Olalekan
Department of Chemistry, College of Natural and Computational Science, Dambi Dollo University, P. O. Box. 260, Dambi Dollo, Oromia, Ethiopia.
Department of Electrical/Electronics and Computer Engineering, Afe Babalola University, Ado-Ekiti, Nigeria.
BMC Chem. 2024 Jun 10;18(1):110. doi: 10.1186/s13065-024-01218-y.
Dye-sensitized solar cells (DSSCs) are an excellent alternative solar cell technology that is cost-effective and environmentally friendly. The geometry, reactivity descriptors, light-harvesting efficiency, molecular radii, diffusion coefficient, and excited oxidation state potential of the proposed complex were investigated. The calculations in this study were performed using DFT/TDDFT method with B3LYP functional employed on the Gaussian 09 software package. The calculations were used the 6-311 + + G(d, p) basis set for the C, H, N, O, Cl atoms and the LANL2DZ basis set for the Re atom, with the B3LYP functional.. The balance of hole and electron in this complex has increased the efficiency and lifetime of DSSCs for photovoltaic cell applications. The investigated compound shows that the addition of the TPA substituent marginally changes the geometric structures of the 2, 2'-bipyridine ligand in the T state. As EDsubstituents were added to the compound, the energy gap widened and moved from E (- 2.904 eV) (substituted TPA) to E (- 3.122 eV) (unsubstituted). In the studying of solvent affects; when the polarity of the solvent decreases, red shifts appears in the lowest energy an absorption and emission band. Good light-harvesting efficiency, molecular radii, diffusion coefficient, excited state oxidation potential, emission quantum yield, and DSSC reorganization energy, the complex is well suited for use as an emitter in dye-sensitized solar cells. Among the investigated complexes mentioned in literature, the proposed complex was a suitable candidate for phosphorescent DSSC.
染料敏化太阳能电池（DSSC）是一种极具潜力的替代太阳能电池技术，具有成本效益且环境友好。研究了所提出配合物的几何结构、反应活性描述符、光捕获效率、分子半径、扩散系数和激发氧化态电位。本研究中的计算使用DFT/TDDFT方法，采用高斯09软件包上的B3LYP泛函。计算中，对于C、H、N、O、Cl原子使用6-311++G(d,p)基组，对于Re原子使用LANL2DZ基组，并采用B3LYP泛函。该配合物中空穴和电子的平衡提高了用于光伏电池应用的DSSC的效率和寿命。所研究的化合物表明，TPA取代基的添加对T态下2,2'-联吡啶配体的几何结构有轻微影响。随着ED取代基添加到化合物中，能隙变宽，从E（-2.904 eV）（取代TPA）变为E（-3.122 eV）（未取代）。在研究溶剂影响时；当溶剂极性降低时，最低能量吸收和发射带出现红移。由于具有良好的光捕获效率、分子半径、扩散系数、激发态氧化电位、发射量子产率和DSSC重组能，该配合物非常适合用作染料敏化太阳能电池中的发射体。在文献中提到的所研究配合物中，所提出的配合物是磷光DSSC的合适候选物。
