  The theoretical design of donor chromophores based on triphenylamine and
2-(1,1-dicyanomethylene)rhodanine (\textbf{DCRD-DCRD-2}) is proposed through
structural adaptation with several molecular bridges derived from thiophene
that can be used as new organic materials for organic solar cells (OSC). The
optoelectronics properties and geometries of the \textbf{DCRD-DCRD-2} organic
molecules are characterized using the B3LYP and CAM-B3LYP functional, with the
basis set 6-31G(d,p). Consequently, the UV-Visible results revealed that a good
relationship was found between the experimental values and the calculated using
the DFT and TD-DFT level of theory. The study involved the prediction of
photo-physical descriptors such as frontier molecular orbitals, ionization
potential, electron affinity, molecular electrostatic potential, reorganization
energy, open circuit voltage ($V_{oc}$), fill factor (FF), and short-circuit
current ($J_{sc}$) in the ground state geometry, using the B3LYP/6-31G(d,p)
basis set. Structural tailoring with various molecular bridges resulted in a
narrowing of the energy gap (2.130--1.96eV) with broader absorption spectra
(525.55--417.69 nm). An effective charge transfer toward the lowest unoccupied
molecular orbitals (LUMO) from the highest occupied molecular orbitals (HOMO)
was studied, which played a crucial role in conducting materials.
\textbf{DCRD-2} exhibited $\lambda_{max}$ at $417.69$~nm in EtOH (ethanol)
solvent with the lowest band gap (1.96 eV) and the lowest excitation energy of
2.968 eV. The highest mobility of holes and electrons is determined in all the
designed molecules due to their low reorganization energy values that validated
preferable photovoltaic properties in the \textbf{DCRD-1} molecular system.
