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Indeed, structural and electronic behavior of organic semiconductors control their performance for organic solar cells. To attain the higher performance a deeper understanding of materials is required. Here, multi-scale computational modeling is used to study the effect of structural variation on the halogen substitution. Quantum chemical calculations, molecular dynamics simulations and machine learning are used. Halogens are introduced at the terminal position of electron-acceptors and their electronic properties are further examined. Quantum chemical analysis has shown that fluorinated and chlorinated acceptors have lower exciton binding energy, higher transfer integral, and lower reorganization energy; suggesting that these acceptors are better than others. Moreover, the power conversion efficiency of newly designed acceptor materials is also predicted through already trained machine learning models. Fluorinated and chlorinated acceptors showed higher PCE, but the difference is not very large as compared with other acceptors. Further, the mixing behavior of the designed acceptors with the polymer donor PBDB-T is investigated using the Florgy-Huggins parameter. The molecular packing of donor and acceptor molecules is studied using radial distribution function. Fluorinated and chlorinated acceptors showed lower Florgy-Huggins parameter and free energy of mixing. We believe that multiscale modeling has the potential to explore various electronic and photovoltaic aspects of organic semiconductors even before synthesis.

Ferroelectric materials with a spontaneous polarization are proven to be potential multicatalysts in water remediation applications. The composition of 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Sr0.3)TiO3 (BST-BZT) was examined for photocatalysis, piezocatalysis, and piezo-photocatalysis processes by degrading an azo dye named methylene blue (MB). Generally, dis-aligned dipoles restrict the catalytic activities due to which the BST-BZT powder sample was poled by the corona poling technique. Coupled piezocatalysis and photocatalysis process, i.e., the piezo-photocatalysis process has shown maximum dye degradation. There was a significant improvement in degradation efficiency by using a poled BST-BZT sample compared to the unpoled sample in all processes, thus the results suggest an extensive scope of poled ferroelectric ceramic powder in the catalysis field.

The polypyrrole (PPY/TW) and magnetic (MG/TW) composite with tea waste (TW) was prepared and used as an adsorbent for PO43− ions removal from aqueous media. The composite were characterized with SEM and FTIR techniques. Batch study was conducted to investigate the effect of different reaction parameters on the adsorption of PO43− ions. The native TW, PPY/TW, and MG/TW showed the PO43− ions removal of 7.2, 7.3, and 7.9 (mg/g), respectively, using 0.05 g adsorbent dose and 10 mg/L initial concentration of PO43− ions at pH of 6, 10, and 3, respectively, and equilibrium was reached in 90 min. Kinetics and isotherm models were employed on the PO43− ions adsorption data and PO43− ions adsorption followed the pseudo-second order kinetics, intraparticle diffusion, and Langmuir isotherm models. Thermodynamics analysis reveals an exothermic process and spontaneous adsorption of PO43− ions on the composites. Results revealed that the magnetic and polypyrrole composites with tea waste have auspicious potential as an adsorbent and this class of the composites can be utilized for the removal of PO43− ions from the effluents.

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