Conference Papers

Permanent URI for this collectionhttps://idr.nitk.ac.in/handle/123456789/28506

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Author: search.filters.author.Vasudeva Adhikari, A.V.Subject: search.filters.subject.DFT

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    Synthesis, Characterization and Performance Studies of a New Metal-Free Organic Sensitizer for DSSC application
    (Elsevier Ltd, 2018) Naik, P.; Babu, D.D.; Su, R.; El-Shafei, A.; Vasudeva Adhikari, A.V.
    In this present work we report, design, synthesis and performance studies of a new metal-free organic dye (N, N'-PABA) based on N,N-dimethyl-4-vinyl aniline carrying 4-amino benzoic acid as acceptor, as sensitizers for sensitizing photoanode (TiO2). In the sensitizers, N,N-dimethylaniline ring acts as anelectron donorwhile para amino benzoic acid function as electron acceptor/anchoring units. It was synthesized via condensation reaction starting from simple 4-(N,N-dimethyl amino)benzaldehyde and their structures were confirmed using spectral techniques like FTIR, 1HNMR, 13CNMR, MS and elemental analysis. Further, it was subjected to electrochemical and optical characterization in order to evaluate their band gap and absorption/emission behavior. Further, DFT studies were performed using turbo mole V6.6 software package to evaluate their optimized geometry and FMO levels. Finally, DSSC devices were fabricated using this dye under simulated solar radiation AM1.5G and result revealed that it shows a conversion efficiency of 1%. © 2018 Elsevier Ltd.
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    Molecular Engineering of a New Organic Chromophore with D-Ï€-A Architecture for Dye-Sensitized Solar Cells
    (Elsevier Ltd, 2018) Naik, P.; Vasudeva Adhikari, A.V.
    Herein, we report design and synthesis of a new metal-free organic dye N1 derived from (Z)-3-(9-hexyl-9H-carbazol-3-yl)-2-(thiophen-2-yl) acrylonitrile scaffold. In this design, the electron rich carbazole unit is connected to rhodanine-3-acetic acid via cyano vinyl thiophene as π-spacer. Its molecular structure was confirmed by FTIR, NMR, Mass spectral and elemental analyses. The dye was subjected to optical and electrochemical studies in order to investigate their absorption/emission behaviour as well as HOMO/LUMO energies. The DFT studies were performed using Turbomole 7.1V software and the results indicated the existence of proper charge separation between its HOMO and LUMO energy levels. © 2018 Elsevier Ltd. All rights reserved.