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<p>This work presents a first-principles investigation of the electronic and optical properties of 5,6-dihydroxyindole (DHI) and 5,6-dihydroxyindole-2-carboxylic acid (DHICA) adsorbed on a fullerene (C<sub>60</sub>) molecule. Using density functional theory and time-dependent density functional theory, we examine the adsorption behavior, electronic structure modifications, and optical absorption characteristics of the resulting nanocomplexes. Both DHI and DHICA favor horizontal adsorption via non-covalent π–π interactions, with adsorption energies indicating stable physisorption. Adsorption significantly reduces the C<sub>60</sub> HOMO–LUMO gap within PBE, a trend that remains under a uniform scissor correction, suggesting enhanced electronic conductivity. Charge redistribution and new electronic states near the Fermi level are observed, particularly from the adsorbed molecules. Optical spectra are dominated by C<sub>60</sub>; DHICA@C<sub>60</sub> shows a red-shifted DHICA-like transition (~ 3.36 eV), whereas DHI@C<sub>60</sub> shows no distinct new peak. These findings indicate that DHI@C<sub>60</sub> and DHICA@C<sub>60</sub> nanocomplexes are promising materials for applications in organic electronics, charge transport devices, and solar energy conversion.</p> Graphical Abstract <p></p>

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First-principles study on the electronic and optical properties of melanin–fullerene C60 nanocomplexes for light-harvesting applications

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年12月10日

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  • Razieh Morad,
  • Malik Maaza

摘要

This work presents a first-principles investigation of the electronic and optical properties of 5,6-dihydroxyindole (DHI) and 5,6-dihydroxyindole-2-carboxylic acid (DHICA) adsorbed on a fullerene (C60) molecule. Using density functional theory and time-dependent density functional theory, we examine the adsorption behavior, electronic structure modifications, and optical absorption characteristics of the resulting nanocomplexes. Both DHI and DHICA favor horizontal adsorption via non-covalent π–π interactions, with adsorption energies indicating stable physisorption. Adsorption significantly reduces the C60 HOMO–LUMO gap within PBE, a trend that remains under a uniform scissor correction, suggesting enhanced electronic conductivity. Charge redistribution and new electronic states near the Fermi level are observed, particularly from the adsorbed molecules. Optical spectra are dominated by C60; DHICA@C60 shows a red-shifted DHICA-like transition (~ 3.36 eV), whereas DHI@C60 shows no distinct new peak. These findings indicate that DHI@C60 and DHICA@C60 nanocomplexes are promising materials for applications in organic electronics, charge transport devices, and solar energy conversion.

Graphical Abstract