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Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties

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Abstract

In this study, the computational studies of the PO3H2, CONHOH, and SO2H (A1–A3) molecules were investigated for optoelectronic applications on the basis of tetrahydroquinoline (C1-1) dye. Besides, a detailed calculation of the molecular structures, energy levels, driving force of injection, regeneration, non-linear optical (NLO) property, chemical hardness, excitation binding energy, light-harvesting efficiency (LHE), absorption spectra, and photovoltaic (PV) parameters were all discussed in details using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. The optoelectronic properties of C1-1-based A1–A3 molecules are originated to be tuned by changing the position of the acceptor. To get a maximum absorption spectrum of C1-1, Becke’s three-parameter and Lee–Yang–Parr (B3LYP), Coulomb-attenuating method-B3LYP (CAM-B3LYP), and Head-Gordon model (ωB97XD) were used for the TD-DFT method. Results reveal that the TD-ɷB97XD and 6-31G(d) combined functionals were provided reliable effects to the C1-1. Therefore, absorption spectra of the A1–A3 dyes were followed by the TD-ɷB97XD/6-31G(d) techniques. The designed A1 (PO3H2) dye displayed a smaller energy gap and red-shifted broadened spectra than the other dyes and C1-1 can be utilized to get a better PV properties. In addition, NLO properties of the A1–A3 chromophores were calculated by the polarizability and first-order hyperpolarizability. Consequently, A1 dye has a superior value of the NLO activity. This study will deliver a valuable reference to the upcoming molecular proposal of tetrahydroquinoline dyes for optoelectronic applications.

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Funding

Funding was received from Research Center for Advanced Materials Science (RCAMS), King Khalid University, Saudi Arabia, for funding this work, Grant/Award Number: RCAMS/KKU/014-22.

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Authors and Affiliations

  1. Department of Physics, Periyar University, Salem, 636 011, India

    Arunkumar Ammasi & Anbarasan Ponnusamy Munusamy

  2. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Mohd Shkir

  3. Department of Physics, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Mohd Shkir

  4. University Center for Research & Development (UCRD), Chandigarh University, NH95, Chandigarh-Ludhiana Highway, Gharuan, Mohali, Punjab, 140413, India

    Mohd Shkir

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  1. Arunkumar Ammasi
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The manuscript was written through contributions of all authors (Arunkumar Ammasi, Anbarasan Ponnusamy Munusamy, and Mohd Shkir).

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Ammasi, A., Munusamy, A.P. & Shkir, M. Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties. J Mol Model 28, 349 (2022). https://doi.org/10.1007/s00894-022-05346-x

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