Four new Donor-Acceptor (D-A) type oligothiophenes based structures (C1–C4) were designed by substituting different acceptors moieties around tetrahedral silicon core to simulate their photovoltaic properties. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) quantum analysis were carried out to reconnoiter various parameters of solar cells. A comparative analysis has conducted between designed structures and reference molecule R to conclude our simulated results. Among all the structures, C2 has displayed highest absorption values (380 nm) with red shift and minimum band gap (Δ_H-L) of 4.11 eV in dichloromethane at DFT-CAM-B3LYP/6-31G (d,p) using IEFPCM model. The C2 has also shown the lowest values of electron reorganization energy (λe = 0.018eV) and hole reorganization energy (λh = 0.015eV) therefore, could be suggested for use in organic solar cells because of its most noteworthy charge carrier mobilities. Again, C2 has the different trend in TDM graph because the electron density is present in the lower right part of core unit and in the acceptor moiety due to high electron affinities of end capped acceptor having cyanide groups.

通过在四面体硅核周围替代不同的受体部分以模拟它们的光伏性质，设计了四个新的基于供体-受体（DA）型低聚噻吩的结构（C1-C4）。进行了密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）量子分析，以重新认识太阳能电池的各种参数。在设计的结构和参考分子R之间进行了比较分析，以得出我们的模拟结果。在所有结构中，C2表现出最高的吸收值（380 nm），并具有红移和最小的带隙（_ΔH-L使用IEFPCM模型在DFT-CAM-B3LYP / 6-31G（d，p）中的4.11 eV的二氯甲烷中）。C2还显示出最低的电子重组能（λe= 0.018eV）和空穴重组能（λh= 0.015eV），因此，由于其最值得注意的电荷载流子迁移率，建议用于有机太阳能电池。同样，由于在具有氰化物基团的封端受体的高电子亲和力下，电子密度存在于核心单元的右下部分和受体部分中，因此C2在TDM图中具有不同的趋势。