The organic semiconductors have apprehended a significant role in flexible, thin-film, electronics with different flavors of applications. They are fabricated into electronic devices to enhance their overall performance and efficiency. Optimizing the optoelectronic properties will improve the performance of the device. In this work, a theoretical investigation has been made on vinyl fused monomeric and oligomeric benzothiazole molecules were presented to propose new organic materials for organic electronics. Moreover, fourteen monomeric and oligomeric benzothiazole molecules designed with donors (-N(CH₃)₂, -OH) and acceptors (-CN, -CF₃) to construct D-π-A frames. The DFT and TDDFT methods with B3LYP/6–31+G(d,p) and B3P86/6–311++G(d,p) basis set were employed to elucidate the optoelectronic properties of the designed molecules. Using these methods, several parameters such as the geometry, polarity (dipole, polarizability hyperpolarizability), FMO analysis, charge transport properties, molecular electrostatic potential (MEP), excited-state properties, and further molecular electronic structure properties of the designed molecules have been computed. The results obtained confirmed that the geometric parameters, HOMO-LUMO gap, ionization potential (IP), electron affinity (EA), reorganization energies (λ), polarizability, hyperpolarizability, and absorption and emission spectra of the designed candidates can be significantly tuned by substitution of different donor-acceptor groups and extending the benzothiazole ring and these compounds can be used to make efficient optoelectronics. The conclusion of the work reveals that -N(CH₃)₂:-CN and -CN:-OH substituted oligomers demonstrates significant optoelectronic properties which could be used in optoelectronic devices.

有机半导体在具有不同应用风格的柔性薄膜电子产品中发挥着重要作用。它们被制成电子设备以提高其整体性能和效率。优化光电特性将提高器件的性能。在这项工作中，对乙烯基稠合单体和低聚苯并噻唑分子进行了理论研究，以提出用于有机电子学的新有机材料。此外，14 种单体和低聚苯并噻唑分子设计有供体 (-N(CH ₃ ) ₂ , -OH) 和受体 (-CN, -CF ₃) 构造 D-π-A 帧。采用 B3LYP/6–31+G(d,p) 和 B3P86/6–311++G(d,p) 基组的 DFT 和 TDDFT 方法来阐明设计分子的光电特性。使用这些方法，设计分子的几何、极性（偶极子、极化率、超极化率）、FMO 分析、电荷传输特性、分子静电势 (MEP)、激发态特性和进一步的分子电子结构特性等参数已经计算。获得的结果证实了几何参数、HOMO-LUMO 间隙、电离势 (IP)、电子亲和力 (EA)、重组能 (λ)、极化率、超极化率、通过取代不同的供体-受体基团和延伸苯并噻唑环，可以显着调整设计候选物的吸收和发射光谱，这些化合物可用于制造高效的光电子器件。工作的结论表明 -N(CH₃ ) ₂ :-CN 和-CN:-OH 取代的低聚物表现出显着的光电特性，可用于光电器件。