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<p>This study systematically evaluates ten π-conjugated monomers featuring a benzo[a,c]phenazine core and oligothiophene chains. Extension of the thiophene chains enhances molecular planarity and stabilizes conformational symmetry, reducing the energy gap from 3.53&#xa0;eV (M1) to 2.68&#xa0;eV (M10). Multiple lines of evidence, including conceptual DFT descriptors and electron reorganization energies, indicate that these are lower than hole reorganization energies, establishing robust n-type character. Electron density difference maps and transition density matrix plots further confirm efficient intramolecular charge transfer and exciton delocalization. M10 emerges as the most promising precursor for high-performance n-type conducting polymers, attributed to its low chemical hardness (3.54&#xa0;eV) and high electron affinity (1.86&#xa0;eV).</p>

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DFT study of benzo[a,c]phenazine-oligothiophene monomers: tuning electronic structure and n-type character

  • 期刊论文

  • 发表日期：

    2026年4月7日

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  • Hugo Torres-Jiménez,
  • Samuel Soto-Acosta,
  • Tomás Delgado-Montiel,
  • Manuel Luque-Román,
  • Carlos A. Peñuelas,
  • Daniel Glossman-Mitnik,
  • Jesús Baldenebro-López,
  • Rody Soto-Rojo

摘要

This study systematically evaluates ten π-conjugated monomers featuring a benzo[a,c]phenazine core and oligothiophene chains. Extension of the thiophene chains enhances molecular planarity and stabilizes conformational symmetry, reducing the energy gap from 3.53 eV (M1) to 2.68 eV (M10). Multiple lines of evidence, including conceptual DFT descriptors and electron reorganization energies, indicate that these are lower than hole reorganization energies, establishing robust n-type character. Electron density difference maps and transition density matrix plots further confirm efficient intramolecular charge transfer and exciton delocalization. M10 emerges as the most promising precursor for high-performance n-type conducting polymers, attributed to its low chemical hardness (3.54 eV) and high electron affinity (1.86 eV).