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<p>Future energy systems are increasingly being designed around clean, renewable energy sources that offer sustainable, environmentally friendly alternatives to fossil fuels. Within this landscape, solar power is advancing rapidly, with ongoing innovations in organic photovoltaic technologies driving notable gains in efficiency and performance. Organic semiconductor materials are required for many optical and electronic applications that require high electron affinity. Herein, we designed eight new molecules (ID1-ID8) based on “bis-3,4-ethylenedioxythiophene” (quarter-EDOT), linked to two oxindole rings, serving as a reference for their effective use as hole-transport materials in perovskite solar cells and as donor materials in organic solar cells. The newly designed materials showed stabilized HOMO energies (-5.37 to -5.18&#xa0;eV), lower band gaps (2.86-3.00&#xa0;eV), improved solubility in dichloromethane and dimethyl sulfoxide, higher dipole moments in both gas and solvent phases, and favorable photovoltaic parameters when paired with PC<sub>61</sub>BM relative to the reference molecule (ID). The maximum light absorption (<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\:{{\uplambda\:}}_{\text{m}\text{a}\text{x}}\)</EquationSource> </InlineEquation> ≤ 1280&#xa0;nm) with significant oscillator strengths and enhanced light-harvesting efficiency revealed the high photocurrent-generating abilities of the designed materials. The molecular electrostatic potential, density of states, and overlap density of states, frontier molecular orbitals, transition density matrix, and non-covalent interaction analysis were performed to compute the optical and electronic properties of the designed materials. Improved charge mobilities and lower reorganization energies demonstrated that novel molecules are ideal candidates for the manufacturing of OSCs and PSCs.</p>

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Exploration of end-capped acceptors engineering in bis-3,4-ethylenedioxythiophene-based highly efficient near-infrared (NIR) organic molecules for perovskite and organic solar cells

  • 期刊论文

  • 发表日期：

    2026年4月28日

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  • Nabeel Shahzad,
  • Shahzad Ali Shahid Chatha,
  • Javed Iqbal,
  • Shahid Hussain

摘要

Future energy systems are increasingly being designed around clean, renewable energy sources that offer sustainable, environmentally friendly alternatives to fossil fuels. Within this landscape, solar power is advancing rapidly, with ongoing innovations in organic photovoltaic technologies driving notable gains in efficiency and performance. Organic semiconductor materials are required for many optical and electronic applications that require high electron affinity. Herein, we designed eight new molecules (ID1-ID8) based on “bis-3,4-ethylenedioxythiophene” (quarter-EDOT), linked to two oxindole rings, serving as a reference for their effective use as hole-transport materials in perovskite solar cells and as donor materials in organic solar cells. The newly designed materials showed stabilized HOMO energies (-5.37 to -5.18 eV), lower band gaps (2.86-3.00 eV), improved solubility in dichloromethane and dimethyl sulfoxide, higher dipole moments in both gas and solvent phases, and favorable photovoltaic parameters when paired with PC61BM relative to the reference molecule (ID). The maximum light absorption ( \(\:{{\uplambda\:}}_{\text{m}\text{a}\text{x}}\) ≤ 1280 nm) with significant oscillator strengths and enhanced light-harvesting efficiency revealed the high photocurrent-generating abilities of the designed materials. The molecular electrostatic potential, density of states, and overlap density of states, frontier molecular orbitals, transition density matrix, and non-covalent interaction analysis were performed to compute the optical and electronic properties of the designed materials. Improved charge mobilities and lower reorganization energies demonstrated that novel molecules are ideal candidates for the manufacturing of OSCs and PSCs.