To improve the quantum efficiency and device performance of OSCs, four new BDTS-2DPP based donor molecules were designed, flanked with variable non-fullerene end-capped acceptor units namely, 2-methylenemalanonitrile (BDTS1), methyl 2-cyanoacrylate (BDTS2), 2-(5,6-difluoro-2-methylene-3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (BDTS3), and 3-methyl-5-methylene-2-thioxothiazolidin-4-one (BDTS4). A detailed computational study was carried out on designed molecules using DFT and TD-DFT to examine their optoelectronic properties. Optical parameters such as maximum absorption, dipole moments, excitation energies, etc. were recorded at excited optimized states using dichloromethane solvent. Next, to analyze the charge density distribution and energy level differences, DOS and FMOs were interpreted. Reorganization energies were calculated to find out electron-hole mobilities and exciton coherence is indicated by TDM maps. The results illustrate that these molecules (BDTS1-BDTS4) excelled the reference molecule in all the computed properties. BDTS3 exhibited the highest λ_max (865 nm) and least band gap (1.80 eV) while BDTS1 endured the highest electron-hole mobilities and open-circuit voltage (1.61 eV). All the theoretically computed parameters suggest that these designed molecules could be used as proficient donor materials in OSCs.

为了提高 OSC 的量子效率和器件性能，设计了四种新的基于 BDTS-2DPP 的供体分子，两侧是可变的非富勒烯封端受体单元，即 2-亚甲基丙二腈（BDTS1）、2-氰基丙烯酸甲酯（BDTS2）、 2-(5,6-difluoro-2-methylene-3-oxo-2,3-dihydroinden-1-ylidene)丙二腈 (BDTS3) 和 3-methyl-5-methylene-2-thioxothiazolidin-4-one (BDTS4) ）。使用 DFT 和 TD-DFT 对设计的分子进行了详细的计算研究，以检查它们的光电特性。使用二氯甲烷溶剂在激发优化状态下记录最大吸收、偶极矩、激发能等光学参数。接下来，为了分析电荷密度分布和能级差异，对 DOS 和 FMO 进行了解释。计算重组能以找出电子-空穴迁移率，激子相干性由 TDM 图表示。结果表明，这些分子 (BDTS1-BDTS4) 在所有计算特性方面都优于参考分子。BDTS3展出最高λ _max (865 nm) 和最小带隙 (1.80 eV) 而 BDTS1 承受最高的电子空穴迁移率和开路电压 (1.61 eV)。所有理论计算的参数表明，这些设计的分子可以用作 OSC 中的熟练供体材料。