A series of organic compounds (a) methyl 3-nitro-2-methoxybenzoate, (b) 2,4-dibromoaniline, (c) 2,4-dimethylbenzoic acid, and (d) 5-phenylpentanoic acid, available in certain research laboratories, were systematically studied for their potential application in organic–inorganic hybrid perovskite solar cells. To evaluate their suitability as additive or Self Assembled Mono layer (SAM as HTL), the compounds were characterized using multiple analytical techniques such as X-ray Powder Diffraction (XRD) to determine crystalline structure, Fourier Transform Infrared (FTIR) spectroscopy to study functional group interactions and the presence of hydrogen bond, Scanning Electron Microscopy (SEM) to analyze surface morphology, and UV–Visible spectroscopy to evaluate optical properties such as absorption, refractive index, band gap energy and optical conductivity. The results obtained from these analyses were used to assess the compatibility of the compounds with perovskite materials, particularly their ability to improve film morphology, enhance interfacial interactions, and contribute to the overall stability and efficiency of perovskite solar cell devices.