To explore optical electronic and charge transfer properties, a series of D-π-A type of molecules with central core of 9,9-dimethyl-9H-fluorene as donor linked by 6-fluoro-4-(prop-1-yn-1-yl)benzo[1,2,5]thiadiazole as π-bridge to variable end group acceptor materials have been designed for organic solar cells (OSCs). Optoelectronic properties of designed molecules M1-M4 with similar central core and π-bridge but with different end groups were compared with R as representative of our system with 1,8-naphthalimide as end group. These optoelectronic properties are influenced by different end groups. Lower band gaps and longer wavelength of absorption have been observed for molecules by analyzing their frontier molecular orbitals. Furthermore, the computed reorganization energies for designed molecules are also comparable to the R so these molecules can be used as electron and hole transport materials. Among designed molecules M3 has higher wavelength of absorption along with minimum band gap and suitable distribution pattern of HOMO and LUMO during transition. The results presented display that varying the end groups is a highly promising approach in order to develop a series of D-π-A type of materials for organic photovoltaics. So, our computed results display that these designed molecules can be used as an excellent candidates for OSCs.

为了探索光学电子和电荷转移性质，一系列以D-π-A型分子为中心的9,9-二甲基-9H-芴为供体的分子通过6-氟-4-（prop-1-yn-已经设计了用于可变端基受体材料的1-桥基苯并[1,2,5]噻二唑作为π桥的有机太阳能电池（OSC）。将具有相似中心核和π桥但具有不同端基的设计分子M1-M4的光电性能与R进行了比较作为我们系统的代表，末端为1,8-萘二甲酰亚胺。这些光电特性受不同端基的影响。通过分析分子的前沿分子轨道，已观察到较低的带隙和较长的吸收波长。此外，设计分子的计算重组能也与R相当，因此这些分子可用作电子和空穴传输材料。在设计分子中M3具有更高的吸收波长以及最小的带隙以及过渡期间HOMO和LUMO的合适分布模式。提出的结果表明，改变端基是开发用于有机光伏的一系列D-π-A型材料的极有前途的方法。因此，我们的计算结果表明，这些设计的分子可以用作OSC的极佳候选者。