Simple carbazole derivatives with mono/dimethoxyphenylacrylonitrile substituents as hole‐transporting materials: Performance studies in hybrid perovskite solar cells

Herein, we report the development of two new low-cost 9-(2-ethylhexyl)-9H-carbazoles carrying mono/dimethoxyphenyl substituted cyanovinylene units symmetrically at 3- and 6-positions carbazole core (CZ1-2), as potential hole-transporting materials (HTMs) for perovskite solar cell (PSC) application. The current work highlights their structural, photophysical, electrochemical, theoretical, photoelectrochemical studies, including evaluation structure-property relationships. Evidently, optical studies showcased excellent fluorescence ability due to push-pull natured structure; λabs λemi values were found be in order 410–430 nm 530–560 nm, respectively, with a bandgap range 2.5–2.6 eV. Further, theoretical performed by using DFT simulations clearly revealed in-depth information on molecular geometries, FMO, electronic properties. Finally, PSCs fabricated successfully employing CZ1-2 HTMs evaluate photovoltaic performances. Their results indicated that device CZ1 displayed enhanced PCE 2.55% (JSC = 7.85 mA/cm2, VOC 0.79 V FF 40%) than CZ2 (PCE 1.71%, JSC 8.15 0.4 V, 49%) obtained data are well comparable reference, Sipro-OMeTAD 4.76%, 12.27 0.84 45%). Conclusively, study furnishes deeper understanding intricacies involved structural modification HTM achieving an performance devices.