Production, optical characterization and DFT analysis of a nanofiber structure of a new pyridinylcarbonylquinoline: Synthesis and photovoltaic application

•A novel carefully described pyridinylcarbonylquinoline was produced.•A novel nano fiber-like structured EHQPP film was created using a low-cost approach.•The films' absorption characteristics revealed appropriate specifications.•The EHQPP-based device photovoltaic characteristics are unique. This paper attempts to show a correlation between the structure of a novel quinolone derivative and the optical applications of the prepared devices. Currently, 6-ethyl-4,5-dioxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carboxaldehyde (1) reacted with 5-amino-2,4-dihydro-3H-pyrazol-3-one (2) affording the novel 5-(1-ethyl-4‑hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3‑hydroxy-1H-pyrazolo[3,4-b]pyridine (EHQPP). Density function theory (DFT) and TD-DFT/ B3LYP were used to generate the EHQPP's unique simulation properties, with a baseline group of 6–311++ G. (d, p). Scanning electron microscopy analysis was used to analyze the topography of EHQPP structure. TD-DFT was used to analyze the electronic parameters such as HOMO and LUMO energies, and other important geometrical parameters. Using Gaussian software, the PES technique was used to confirm the structural integrity of EHQPP, and the computational results revealed that the stable structure of EHQPP is conformer I, which has the lowest energy. The energy gap of EHQPP is found to be a direct allowed type with value of 2.75 eV. The films of EHQPP may be a possibility for optoelectronic applications due to their unique photoluminescence and absorption capabilities. Furthermore, the J-V characteristics of the EHQPP film-based devices were studied in the dark and under varied illuminations, yielding a unique response to incident light, indicating that the developed devices might be used for solar cell applications. [Display omitted]