Rational designing of phenothiazine dioxide based hole transporting materials for efficient perovskite solar cells

•Innovative materials designing and molecular dynamics leads to preparing efficient and cost-effective photovoltaics and solar cells devices.•DFT/TD-DFT quantum mechanical approach employed to tune and visualize the molecular arrangements and superior charge transformation properties.•All designed chromophore molecules (H1-H5) displayed higher absorption and reduced energy band gaps implying better HTMs for solar cells.•Lower values of reorganization energy for all designed structures (H1-H5) prove them good HTMs for perovskite and organic solar cells.•Reasonably higher VOC and FF values, consequently higher efficiencies demonstrate the potential of derived structures to prepare highly efficient solar cell devices. In this study, we design five novel non-fullerene end capped acceptor based efficient hole transporting materials (HTMs) from phenothiazine dioxide-based core. MPW1PW91 functional with a 6-31G basis set was employed for all DFT calculations and simulation analysis. By substituting acceptor groups in PDO2, numbers of parameters like band gaps, the frontier molecular orbitals (FMOs), higher absorption parameters, and electronic properties like ionization potential, electron affinity, binding energy, and light harvesting efficiency (LHE) were well tuned. In addition, significant variations in other geometrical parameters such as dipole moment, and reorganizational energy parameters were also noticed for the derived molecules compared to the reference molecule (R). Device performance was analyzed by performing calculations of open circuit voltage (VOC) and fill factor (FF). Consequently, all the designed derivatives demonstrated an improved VOC of 0.84 V for an optimized designed structure. In comparison, it was limited to a VOC of 0.57 V for the reference (R) PDO2, displaying an increment in efficiency which is essential to use these molecules as highly efficient HTMs for perovskite solar cell devices in the future.