This article is comprised of designing and synthesis of three coumarin-based donors (D)-π-azo-acceptor (A) colorants with −COOH and -SO₃H anchoring groups for application in dye-sensitized solar cell (DSSC). Prototype DSSC devices were prepared with these colorants as sensitizers and were characterized through IV and EIS measurements to explore the practical performance. The well-performing colorant NAA 236 exhibit a short-circuit current density, J_sc of ∼10.28 mA cm⁻², with an open-circuit voltage, V_oc of ∼0.62 V. The electrochemical impedance spectroscopy (EIS) and electron lifetime (τ_e) analysis showed effective performance with R_rec (141.61 Ω) and τ_e10.5 ms for the NAA 236 colorant respectively. The power conversion efficiency (PCE) of 4.5 % (AM 1.5 G, 100 mW cm⁻²) is achieved for NAA 236 that has the −COOH (an anchoring group) at the para position of the azo group with fill factor FF of ∼ 68.7. Theoretical Density Functional Theory (DFT) and Time-Dependent TD-DFT calculations were performed using the method B3LYP/6-311+g(d,p). The HOMO-LUMO energy, vertical excitation energy, Global Reactivity Descriptors (GRD) i.e. electrophilicity index (ω), hyper-hardness(Γ) and Light-harvesting efficiency (LHE) property were assessed through optimized geometry, and it showed a linear trend with Power Conversion Efficiency (PCE). All the sensitizers demonstrate excellent non-linear optical (NLO) response and display a direct relation with photovoltaic performance.

本文包括设计和合成三种具有-COOH和-SO ₃ H锚定基团的基于香豆素的供体（D）-π-偶氮受体（A）着色剂，用于染料敏化太阳能电池（DSSC）。用这些着色剂作为敏化剂制备DSSC原型设备，并通过IV和EIS测量对其特性进行表征，以探索实用性能。在性能良好的着色剂NAA 236显示出的短路电流密度，Ĵ _SC的〜 10.28毫安厘米^-2，与开路电压，V _OC ~0.62 V.电化学阻抗谱（EIS）和电子寿命的（τ _ë）分析显示，其中R有效性能_REC（141.61Ω）和τ _Ë 10.5毫秒分别用于NAA 236着色剂。对于NAA 236，其功率转换效率（PCE）为4.5％（AM 1.5 G，100 mW cm ^-2），在偶氮基团的对位具有-COOH（锚定基团）且填充因子为FF约为68.7。使用方法B3LYP / 6-311 + g（d，p）进行理论密度泛函理论（DFT）和时变TD-DFT计算。通过优化的几何形状评估了HOMO-LUMO能量，垂直激发能，整体反应性描述符（GRD），即亲电指数（ω），超硬度（Γ）和光吸收效率（LHE）特性，并显示出线性趋势具有功率转换效率（PCE）。所有敏化剂均表现出出色的非线性光学（NLO）响应，并与光伏性能直接相关。