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<p>This study presents a comprehensive computational investigation of the electronic, optical, and charge-transport properties of six novel donor-acceptor-donor (D–A–D) organic dyes designed for dye-sensitized solar cells (DSSCs). These dyes exhibit properties comparable to those of the widely studied D–A and D–<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(\pi\)</EquationSource> </InlineEquation>–A architectures. Using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT), key parameters including frontier molecular orbitals, reorganization energies, charge-transfer integrals, and photovoltaic characteristics were systematically evaluated. The dyes display narrow band gaps (1.88–2.83&#xa0;eV), strong absorption in the visible to near-infrared region, and efficient intramolecular charge transfer. Notably, the TPA-SDP-TPA dyes show high electron mobility on the order of 0.396&#xa0;<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(\hbox {cm}^2\)</EquationSource> </InlineEquation>/Vs. The open-circuit voltage (<InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(V_\textrm{OC}\)</EquationSource> </InlineEquation>) values range from 1.042 V to 2.001 V, with PTHHCB-BCS-PTHHCB achieving the highest <InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(V_\textrm{OC}\)</EquationSource> </InlineEquation>. Adsorption studies on a <InlineEquation ID="IEq6"> <EquationSource Format="TEX">\(\hbox {TiO}_{2}\)</EquationSource> </InlineEquation> cluster reveal strong interfacial interactions, with adsorption energies of <InlineEquation ID="IEq7"> <EquationSource Format="TEX">\(-5\)</EquationSource> </InlineEquation> to <InlineEquation ID="IEq8"> <EquationSource Format="TEX">\(-2\)</EquationSource> </InlineEquation>&#xa0;eV for the anchored dyes, facilitating effective electron injection into <InlineEquation ID="IEq9"> <EquationSource Format="TEX">\(\hbox {TiO}_{2}\)</EquationSource> </InlineEquation> conduction band.</p>

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Theoretical and computational investigation of D–A–D structured dyes: optical and electronic properties and their interaction with \(\hbox {TiO}_2\)

  • 期刊论文

  • 发表日期：

    2025年11月27日

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  • Jaouad Ouhrir,
  • Yahya Mekaoui,
  • Mohammed El Idrissi,
  • Souad Taj,
  • Bouzid Manaut

摘要

This study presents a comprehensive computational investigation of the electronic, optical, and charge-transport properties of six novel donor-acceptor-donor (D–A–D) organic dyes designed for dye-sensitized solar cells (DSSCs). These dyes exhibit properties comparable to those of the widely studied D–A and D– \(\pi\) –A architectures. Using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT), key parameters including frontier molecular orbitals, reorganization energies, charge-transfer integrals, and photovoltaic characteristics were systematically evaluated. The dyes display narrow band gaps (1.88–2.83 eV), strong absorption in the visible to near-infrared region, and efficient intramolecular charge transfer. Notably, the TPA-SDP-TPA dyes show high electron mobility on the order of 0.396  \(\hbox {cm}^2\) /Vs. The open-circuit voltage ( \(V_\textrm{OC}\) ) values range from 1.042 V to 2.001 V, with PTHHCB-BCS-PTHHCB achieving the highest \(V_\textrm{OC}\) . Adsorption studies on a \(\hbox {TiO}_{2}\) cluster reveal strong interfacial interactions, with adsorption energies of \(-5\) to \(-2\)  eV for the anchored dyes, facilitating effective electron injection into \(\hbox {TiO}_{2}\) conduction band.