Considerable attention has been drawn towards modulation of organic dyes with the goal of realizing effective dye sensitized solar cell (DSSC) using theoretical methods. In this respect, five D-π -A dyes containing organophosphole compounds as π-bridge, and tertiary aromatic amine as donor (D) were designed and theoretically investigated for dye-sensitized solar cells (DSSCs). These molecular dyes were simulated using Density Functional Theory (DFT) and Time–Dependent Density Functional Theory (TDFT) to estimate their optical and electronic properties, molecular reactivity indices, natural population analysis and Light Harvesting Efficiency (LHE). The results showed that the position of the organophosphole molecules, as well as their nature, affects the electronic and light harvesting properties making modeled compounds more proficient solar cell sensitisers.

为了使用理论方法实现有效的染料敏化太阳能电池（DSSC），已经对有机染料的调制引起了极大的关注。在这方面，针对染料敏化太阳能电池（DSSC），设计了五种含有有机磷化合物作为π-桥和叔芳族胺作为供体（D）的D-π-A染料，并对其进行了理论研究。使用密度泛函理论（DFT）和时变密度泛函理论（TDFT）对这些分子染料进行了模拟，以估算其光学和电子性质，分子反应性指数，自然种群分析和光收集效率（LHE）。结果表明，有机磷脂分子的位置及其性质