First-principles study on the electronic and optical properties of melanin–fullerene C60 nanocomplexes for light-harvesting applications
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Abstract
Abstract 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 60 ) 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 60 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 60 ; DHICA@C 60 shows a red-shifted DHICA-like transition (~ 3.36 eV), whereas DHI@C 60 shows no distinct new peak. These findings indicate that DHI@C 60 and DHICA@C 60 nanocomplexes are promising materials for applications in organic electronics, charge transport devices, and solar energy conversion. Graphical Abstract
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OpenAlex topics: Fullerene Chemistry and Applications · Boron and Carbon Nanomaterials Research · Polymer Nanocomposite Synthesis and Irradiation
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References (66)
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