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<p>Organic photovoltaic (OPV) cells have emerged as promising alternatives to traditional inorganic solar cells due to the structural versatility and tunable optoelectronic properties of organic materials. In this context, a series of organic chromophore (<b>CPR</b> and <b>CPD1–CPD6</b>) was rationally designed through molecular engineering at terminal acceptor units to evaluate their potential as efficient OPV materials. The influence of these end-capped acceptors on the photovoltaic properties was investigated using quantum chemical calculations. The electronic structures were optimized using density functional theory (DFT) at the B3LYP/6-311G(d, p) level, while the optical properties were explored through time-dependent DFT (TD-DFT) simulations utilizing same functional. The <b>CPR</b> and <b>CPD1</b>–<b>CPD6</b> exhibited bathochromic shifts (617–723 <i>nm</i>) with reduced HOMO–LUMO gaps (1.967–2.274 <i>eV</i>), indicating enhanced electronic conjugation and charge transfer. An efficient charge transferred from the core toward the terminal acceptor units was investigated in entitled chromophores. Among all designed compounds, <b>CPD3</b> exhibited the promising optoelectronic characteristics, including the lowest exciton binding energy (0.251 <i>eV</i>), the highest absorption maximum (722.65 <i>nm</i>), and the smallest energy gap (1.967 <i>eV</i>), attributed to the presence of a strong electron-withdrawing substituent on acceptors. Furthermore, the donor–acceptor interactions between the designed chromophores and the PBDB-T polymer demonstrated favorable open-circuit voltages (0.685–1.052 <i>V</i>). Overall, these findings highlight the designed chromophores particularly <b>CPD3</b> as reasonable candidates for next-generation organic photovoltaic applications.</p>

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DFT insights into the role of thiophene π-spacers and end-capped acceptors on the photovoltaic performance of dimethoxyterephthalaldehyde-derived chromophores

  • 期刊论文

  • 发表日期：

    2025年12月29日

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  • Iqra Shafiq,
  • Sania Mureed,
  • Khansa Gull,
  • Muqadas Javed,
  • Noor Fatima,
  • Muhammad Imran,
  • Faiz Rasool

摘要

Organic photovoltaic (OPV) cells have emerged as promising alternatives to traditional inorganic solar cells due to the structural versatility and tunable optoelectronic properties of organic materials. In this context, a series of organic chromophore (CPR and CPD1–CPD6) was rationally designed through molecular engineering at terminal acceptor units to evaluate their potential as efficient OPV materials. The influence of these end-capped acceptors on the photovoltaic properties was investigated using quantum chemical calculations. The electronic structures were optimized using density functional theory (DFT) at the B3LYP/6-311G(d, p) level, while the optical properties were explored through time-dependent DFT (TD-DFT) simulations utilizing same functional. The CPR and CPD1–CPD6 exhibited bathochromic shifts (617–723 nm) with reduced HOMO–LUMO gaps (1.967–2.274 eV), indicating enhanced electronic conjugation and charge transfer. An efficient charge transferred from the core toward the terminal acceptor units was investigated in entitled chromophores. Among all designed compounds, CPD3 exhibited the promising optoelectronic characteristics, including the lowest exciton binding energy (0.251 eV), the highest absorption maximum (722.65 nm), and the smallest energy gap (1.967 eV), attributed to the presence of a strong electron-withdrawing substituent on acceptors. Furthermore, the donor–acceptor interactions between the designed chromophores and the PBDB-T polymer demonstrated favorable open-circuit voltages (0.685–1.052 V). Overall, these findings highlight the designed chromophores particularly CPD3 as reasonable candidates for next-generation organic photovoltaic applications.