The quest to harvest clean energy for increasing industrial and domestic used is becoming important in modern societies to offer benefits for extending beyond their environment related sustainability [1]. This transitioning towards renewable energy sources is making them to suppose for reducing greenhouse gases for mitigating its climatic changes to improve its air quality to protect public health [2]. It is also providing advantages to reduce dependence over traditional fossil fuels with energy costs to lower and also to increase their competence to stimulate economic growth [3]. This transitioning is also promoting its social development to provide access to undeveloped populations along with their improved health outcomes [4]. Modern societies also intend to leverage that clean energy to accelerate their economic perspective for enhancing their climate change policies [5]. Its prioritization is getting essential for developing societies to ensure their sustainable and prosperous future [4]. After embracing this transition, these societies intend to leapfrog their energy infrastructure to foster their economic development [6]. The international organizations are also supporting to their overcome the challenges to transition into clean energy to reap its benefits [7].

The quantum dots (QDs), mostly nanoscale crystals of semiconductor materials, exhibit unique optical and electrical properties due to their quantum confinement effects [8]. These materials have their ability to absorb/emit light at a specific wavelengths to making them ideal for their photovoltaic (PV) applications [9]. These QDs are associated to enhance PV performance after acting as sensitizers and generating multiple charge carriers by their single photon and so boosting energy conversion efficiency [10]. Their tunable bandgap energies also enable to optimize them for organic solar cell architectures as their QD-sensitized solar cells [11]. Their integration as PV materials can also offers several benefits like their enhanced energy conversion [12], their increased stability and tunable optical properties [13]. They can also harness their broader spectrum of sunlight to optimize energy absorption to allow their energy conversion efficiently [14]. These materials are being analyzed continuously as chemical architectures for fabrication techniques to overcome the related challenges of scalable synthesis [15], interfacial engineering of optimal charge carrier and also their toxicity concerns associated with certain materials [16]. The Silicon (Si) QDs (SiQs) have emerged as a promising material for high-efficiency photovoltaics because their atomic-like behavior enables their précised engineering of optoelectronic properties [17], such as tunable bandgaps and enhanced light absorption to optimize their solar cell efficiency [18]. Also, their size-dependent ability to absorb light across the visible to near-infrared spectrum is making them an ideal to harness a broad range of solar energy [19,20], to make them suitable for their next-generation, high-efficiency solar cells [21].

The computational chemistry related calculation by Density Functional Theory (DFT) simulations is playing its vital role to explore PV materials accurately predicting their properties [22]. It is enabling to investigate their electro optical properties for optimizing their stabilities and to predict their charge carrier abilities [23]. Their accuracy make them important to accelerate their PV material discovery [24]. The current study aims at designing SiQs architectures in the form of their donor-π-acceptor design by taking Si8C8H10 QD as donor to investigate their PV related properties. (Fig. 1). In order to investigate the influence of acceptor units on their PV performance, their structural basis is evaluated with their electronic properties by DFT calculations, and also utilized RDKit tool to analyze their molecular structures.