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<p>In this study, we consider the use of starphenes as building blocks to construct oligomeric 2D nanosheets. We began by exploring the impact of acene arm length on the optical and electronic properties of starphenes using high-level, gas-phase TD-DFT calculations. Sequential red-shifting is observed in progressively larger starphenes with simultaneous reductions in their HOMO–LUMO gaps. HOMO values creep higher with increasing starphene arm length and move well above −&#xa0;5&#xa0;eV for [5.5.5]hexadecastarphene, suggesting a molecule that will be prone to photooxidation. We then considered the formation of oligomeric 2D nanosheets derived from starphenes, including a cyclic hexamer, with electronegative N atoms incorporated into their highly conjugated backbones to depress HOMO energy levels. Calculations predict oligomeric 2D nanosheets with HOMO–LUMO gaps as low as 0.59&#xa0;eV, red-shifted absorptions into the near-infrared (NIR) and mid-infrared (MIR) regions, and HOMO energy levels between −&#xa0;4.63 and −&#xa0;4.24&#xa0;eV.</p> Graphical abstract <p></p>

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Oligomeric 2D nanosheets derived from starphenes

  • 期刊论文

  • 发表日期：

    2025年6月13日

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  • Qian Liu,
  • Glen P. Miller

摘要

In this study, we consider the use of starphenes as building blocks to construct oligomeric 2D nanosheets. We began by exploring the impact of acene arm length on the optical and electronic properties of starphenes using high-level, gas-phase TD-DFT calculations. Sequential red-shifting is observed in progressively larger starphenes with simultaneous reductions in their HOMO–LUMO gaps. HOMO values creep higher with increasing starphene arm length and move well above − 5 eV for [5.5.5]hexadecastarphene, suggesting a molecule that will be prone to photooxidation. We then considered the formation of oligomeric 2D nanosheets derived from starphenes, including a cyclic hexamer, with electronegative N atoms incorporated into their highly conjugated backbones to depress HOMO energy levels. Calculations predict oligomeric 2D nanosheets with HOMO–LUMO gaps as low as 0.59 eV, red-shifted absorptions into the near-infrared (NIR) and mid-infrared (MIR) regions, and HOMO energy levels between − 4.63 and − 4.24 eV.

Graphical abstract