Abstract
Azole derived products acquired significant consideration in everyday life based on their improved biological potential to the semiconducting substances. The research focused in-depth within pyrazol, and oxazole compounds 1–4 concerning charge transport, structural, optical as well as electronic properties. The density functional theory (DFT) along with time-dependent DFT were used for the optimization of their ground state geometries and excitation energies. We also investigated the molecule’s electron coupling constants (|
|) as well as electron injection (Δ
) values. For better understanding, charge transport and electronic characteristics were performed through quantum chemical computations. The |
| and Δ
values of pyrazole, as well as oxazole molecules, exhibited that these compounds could be competent for dye-sensitized solar cell applications. The pyrazole higher diagonal band gap enlightening these might have enhanced fill factor (FF) along with short-circuit current density (
). We have also explored the electron injection, energy level offset, dissociation of excitons, and band alignment of studied compounds to shed light on the functionality of these compounds for photovoltaic and semiconductor device applications.