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<p>We propose a series of derivatives (HDXR–HDX7) using the xanthenone-based photoactive compound (HDX) by introducing various electron-withdrawing groups at its terminal acceptors, emphasizing their potential as photovoltaic materials. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed using the M06 functional along with the 6-311G(d,p) basis set to investigate the optoelectronic and photovoltaic properties of these compounds. The frontier molecular orbitals (FMOs) revealed their energy gap in the range of 2.859−3.378&#xa0;eV with the following trend: HDX4 &lt; HDX3 &lt; HDX6 &lt; HDX5 &lt; HDX7 &lt;HDX2 &lt; HDX1 &lt; HDXR. The global reactivity parameters (GRPs) calculated through highest occupied molecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) energies illustrated higher softness with reduced hardness values. All designed derivatives exhibited redshifted absorption spectra (446.903–516.407&#xa0;nm) in comparison with HDXR (444.276&#xa0;nm) and revealed enhanced light-harvesting efficiency. Moreover, the density of states (DOS) plots showed significant transfer of charges between HOMO and LUMO. The lower binding energy (<i>E</i><sub>b</sub>) values (0.458–0.594&#xa0;eV) exhibited higher exciton dissociation strength, which also supported their transition density matrix (TDM) maps. Among all the designed derivatives, HDX4 showed the most suitable results for solar cells, with a minimal energy gap of 2.859&#xa0;eV and <i>E</i><sub>b</sub> = 0.458&#xa0;eV along with the highest bathochromic shift (<i>λ</i><sub>max</sub> = 516.407&#xa0;nm). The photovoltaic properties, in particular the open-circuit voltage (<i>V</i><sub>oc</sub>), were calculated with respect to the <b>PBDB-T</b> donor, and comparable results were obtained for all the investigated chromophores. Thus, the results indicate that the proposed xanthenone-based chromophores are good candidate materials for use in photovoltaic applications.</p>

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Design of xanthenone-based photoactive chromophores with peripheral acceptor moieties for promising photovoltaic properties

  • 期刊论文

  • 发表日期：

    2026年7月9日

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  • Iqra Shafiq,
  • Ayesha Mussarat,
  • Rabia Baby,
  • Aiman Jabbar,
  • Khurram Shahzad Munawar,
  • Muhammad Haroon,
  • Norah Alhokbany

摘要

We propose a series of derivatives (HDXR–HDX7) using the xanthenone-based photoactive compound (HDX) by introducing various electron-withdrawing groups at its terminal acceptors, emphasizing their potential as photovoltaic materials. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed using the M06 functional along with the 6-311G(d,p) basis set to investigate the optoelectronic and photovoltaic properties of these compounds. The frontier molecular orbitals (FMOs) revealed their energy gap in the range of 2.859−3.378 eV with the following trend: HDX4 < HDX3 < HDX6 < HDX5 < HDX7 <HDX2 < HDX1 < HDXR. The global reactivity parameters (GRPs) calculated through highest occupied molecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) energies illustrated higher softness with reduced hardness values. All designed derivatives exhibited redshifted absorption spectra (446.903–516.407 nm) in comparison with HDXR (444.276 nm) and revealed enhanced light-harvesting efficiency. Moreover, the density of states (DOS) plots showed significant transfer of charges between HOMO and LUMO. The lower binding energy (Eb) values (0.458–0.594 eV) exhibited higher exciton dissociation strength, which also supported their transition density matrix (TDM) maps. Among all the designed derivatives, HDX4 showed the most suitable results for solar cells, with a minimal energy gap of 2.859 eV and Eb = 0.458 eV along with the highest bathochromic shift (λmax = 516.407 nm). The photovoltaic properties, in particular the open-circuit voltage (Voc), were calculated with respect to the PBDB-T donor, and comparable results were obtained for all the investigated chromophores. Thus, the results indicate that the proposed xanthenone-based chromophores are good candidate materials for use in photovoltaic applications.