Designing of phenothiazine dioxide based donor molecules with improved photovoltaic parameters for efficient perovskite solar cells

•Five Phenothiazine-based hole transporting molecules were designed for efficient perovskite solar devices.•DFT calculations, structural geometrical analysis, and electronic properties were performed.•The molecules were found to be better hole-transporters for perovskite building blocks.•Improved VOC and power conversion efficiencies, indicating potential for future efficient PSCs devices. Perovskite solar cells are the emerging photovoltaics devices due to their high efficiency because of broad range light absorption and better charge carrier and separation properties. However, in the past few decades their material degradation and instability in the device operation accompanying low power conversion efficiency were the major drawbacks. To address these shortcomings, here we designed five Phenothiazine based novel hole-transporting molecules of d-Pi-A type with improved photovoltaic parameters for efficient perovskite solar devices. Detailed DFT calculation analysis with MPW1PW91 functions and 6–31 G basis set were performed for all molecules. Structural geometrical analysis along with density of states and transition density matrix analysis were extensively performed. Their electronic properties including HOMO and LUMO energies including energy gap, electron affinity, and ionization potential were also explored to elucidate the charge transfer characteristics. The lower values of reorganization in relation to reference molecules show that all designed molecules are better hole-transporters for perovskite building blocks. Lastly the devices photovoltaic parameter calculations for all the designed systems revealed that their Fill factor (FF), VOC and resultant power conversion efficiencies were significantly improved (18.63–22.81 % than its reference counterpart with PCE of 16.7 %) demonstrating their great potential for the future efficient PSCs devices.