Nowadays, world is moving from conventional energy sources to non-conventional energy sources like solar energy, wind power, hydropower and those energy sources which can be regenerate as they are consumes. The current share of solar energy in global energy production is substantially increasing due to its cheap source as compared to conventional sources. With the passage of time, scientist's developed large variety of solar cells but now demand for solar cells (SCs) is to develop new, cheap and more technologically advance low cost small molecule based organic solar cells with non-fullerene acceptors for mass production at industrial scale. Herein current research work, we designed four Spirofluorene based 3D configurated small molecules (M1–M4) and evaluated its different optoelectronic properties by using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). After this theoretical study, we believes that this study would be beneficial in future investigations of donor–acceptor type materials for organic photovoltaic devices.

如今，世界正从常规能源转向非常规能源，例如太阳能，风能，水力发电以及可以随着消耗而再生的能源。太阳能在全球能源生产中的比重由于与传统能源相比便宜而大大增加。随着时间的流逝，科学家开发了种类繁多的太阳能电池，但是现在对太阳能电池（SC）的需求是开发新的，廉价的，技术含量更高的具有非富勒烯受体的低成本小分子基有机太阳能电池，以在工业上进行大规模生产规模。在当前的研究工作中，我们设计了四个基于螺芴的3D构型小分子（M1-M4），并使用密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）评估了其不同的光电性能。经过理论研究之后，我们认为该研究将对将来用于有机光伏器件的供体-受体型材料的研究有所帮助。