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Computational analysis of carbazole-based newly efficient D-π-A organic spacer dye derivatives for dye-sensitized solar cells

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Abstract

In this study, the newly designed organic dyes (CBS1-CBS3) were designed by the donor (D), π-linkers (π) and acceptor (A) to forming the D-π-A structure. Besides, the screened efficient spacer dye sensitizers were simulated by the density functional theory (DFT) and time-dependent DFT (TD-DFT) methods for dye-sensitized solar cell (DSSC) application. First, the optical absorption peak of CB1 dye was analyzed by the different exchange–correlation (XC) and long-range corrected (LC) functionals with 6-31G(d) basis set. As a result of functional, TD-CAM-B3LYP method nearly well matched with the literature data of CB1. The computational outcomes were shown that the highest occupied molecular orbitals (HOMOs) and lowest unoccupied MOs (LUMOs) of the CBS1-CBS3 dyes confirmed useful response on the electron injection (\(\Delta {G}_{\text{inject}}\)) and dye regeneration (\(\Delta {G}_{\text{reg}}\)). Therefore, the short-circuit current density (\({J}_{\text{SC}}\)) key factors of the light harvesting efficiency (LHE), \(\Delta {G}_{\text{inject}}\)and \(\Delta {G}_{\text{reg}}\) in CBS1-CBS3 dye derivatives were superior performance of the DSSCs. In addition to the highest vertical dipole moment (µnormal) and open circuit photovoltage (\(e{V}_{\text{OC}}\)) of the planned dyes were better performance for DSSCs. Hence, it benefits to higher efficiency. The present theoretical investigation results demonstrate that all the D-π-A dyes may be capable sensitizers for DSSC application.

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Funding

The authors would like to express their gratitude to the Deanship of Scientifc Research at King Khalid University, Abha, Saudi Arabia for funding this work through the Research Groups Program under Grant No. R.G.P.2/103/41.

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Authors and Affiliations

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

    Anbarasan Ponnusamy Munusamy & Arunkumar Ammasi

  2. Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Department of Physics, King Khalid University, Abha, 61413, Saudi Arabia

    Mohd Shkir

  3. School of Science and Technology, Glocal University, Saharanpur, 247001, Uttar Pradesh, India

    Mohd Shkir

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  1. Anbarasan Ponnusamy Munusamy
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The manuscript was written through contributions of all the authors. P. M. Anbarasan, A. Arunkumar, and Mohd Shkir have given approval to the final version of the revised manuscript.

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Correspondence to Anbarasan Ponnusamy Munusamy.

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Ponnusamy Munusamy, A., Ammasi, A. & Shkir, M. Computational analysis of carbazole-based newly efficient D-π-A organic spacer dye derivatives for dye-sensitized solar cells. Struct Chem 33, 1097–1107 (2022). https://doi.org/10.1007/s11224-021-01853-4

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