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The study explores carbazole‐based organic molecules as transport layers in durable perovskite solar cells, focusing on their optoelectronic and charge transfer properties. Thirteen carbazole derivatives are systematically analyzed via density functional theory (DFT) calculations to understand their structure and optoelectronic characteristics. Substituents like bromo, phenyl, thiophenyl, and pyridyl at positions 3,6‐ and 2,7‐ of carbazole were studied. Phenyl and thiophenyl substitutions lowered highest occupied molecular orbital (HOMO) energy levels, while bromo and pyridyl increased them, tuning HOMO energies from −5.45 to −6.03 eV. These energies align well with perovskite materials valence bands, with absorbance primarily below 400 nm, complementing perovskite absorption. The compounds showed high light‐harvesting efficiencies (LHEs) (0.22 to 0.94) and improved radiative lifetimes. Theoretical investigations identified most compounds as effective p‐type hole‐transport materials (HTM), except 3,6‐ and 2,7‐dithiophenyl carbazoles, which exhibited n‐type behavior due to low hole reorganization energies. Overall, the study highlights computational design's role in developing carbazole derivatives as promising charge carrier precursors for perovskite solar cells. Thirteen carbazole derivatives underwent density functional theory (DFT) analysis with diverse substituents. Donor groups reduced highest occupied molecular orbital (HOMO) energy, while acceptor groups increased it, aligning with perovskite valence bands. High light‐harvesting efficiency (LHE) and prolonged lifetimes indicate effective p‐type characteristics, except for 3,6‐ and 2,7‐dithiophenyl carbazoles, which display n‐type behavior.

In this work, the adsorption performance of methylene blue (MB) on rough R and Typha Latifolia RS was studied. On one hand, the effect of various parameters on the adsorption efficiency were studied knowing that the mass of the material, the adsorption time, the initial concentration and the pH of solution. All these different parameters influence the absorption capacity. The maximum amount of adsorption of the different materials studied are estimated at 21.01 mg g−1and 54.73 mg g−1at pH = 5. Under all optimal conditions, the relevant MB removal rates at R and RS were 69.62% and 91.09%, respectively. On the other hand, the mathematical modeling studied has shown that the S-type adsorption process and that the pseudo second order and Langmuir are the most suitable models to describe the adsorption of the cationic dye via R and RS. In fact, the study of Langmuir and Freundlich parameters has indicated that the removal of MB by R and RS is favorable. Moreover, Theoretical calculations were carried out using simulations of the (DFT) explored the interaction between the most reactive sites concerning the major biosorbent constituent Typha Latifolia which is the cellulosic polymer and the cationic dye MB. The comparative study of all experimental and theoretical results has confirmed the biosorption potential of the studied biosorbent for the removal of dyes.