Publications by authors named "Suryapratap J Sharma"

This work examines the effects of changing the secondary donors' donating strengths at the thiophene ring's fourth position in a range of dyes designated SR1 to SR9. The DFT results indicate that the molecular planarity is greatly affected by the placement of the secondary donor at position four, which changes the charge transfer (CT) characteristics in the thiophene-azo-salicylic acid backbone. These results are corroborated by TD-DFT analysis, which indicates that as the secondary donor's donating strength increases, so does the vertical absorption maximum.

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Herein we investigate three quinoid zwitterionic dye sensitizers having donor-donor (4-dimethylaniline; ZIDM), donor-acceptor (4-dimethylaniline and 4-benzoic acid; ZIMCA), and acceptor-acceptor (4-benzoic acid; ZIDCA) that can be used in dye sensitized-solar cells and non-linear optical (NLO) application through density-functional theory (DFT) and time-dependent-DFT computations. ZIDM showed better charge transfer than ZIMCA and ZIDCA, which showed similar trends in chemical potential, electrophilicity index, hardness, and hyperhardness. The higher values of open circuit voltage, light harvesting efficiency, lower binding, and adsorption energy values for the dye to bind with the TiO cluster were observed for ZIDM.

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The linear and non-linear optical properties of 6-donor and 7-donor substituted coumarins were compared using density functional theory (DFT) and time-dependent-DFT (TD-DFT). Charge transfer characteristics were investigated through natural bond order analysis, frontier molecular orbital, and molecular electrostatic potential plots. TD-DFT results suggested that the 6-donor substituted coumarins (PS1, PS3, and PS5) showed red-shifted absorption than the 7-donor substituted coumarins (PS2, PS4, and PS6).

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