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<p>In the present study, the geometric, electronic, and optical properties of three nanostructured systems graphene oxide (GO), iron-doped graphene oxide (GO–FeO), and GO–FeO linked with polymethyl methacrylate (PMMA) (GO–FeO–PMMA) were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The effects of two solvents, water (H<sub>2</sub>O) and dimethyl sulfoxide DMSO ( C<sub>2</sub>H<sub>6</sub>OS) on the properties of these nanostructures were also examined. Photovoltaic parameters, including light harvesting efficiency (LHE), oscillator strength (f), free energy of electron injection and regeneration, and open-circuit voltage (V<sub>oc</sub>), were evaluated. The results revealed that iron doping reduced the energy gap and enhanced the optical absorption of GO, while the incorporation of PMMA improved the overall stability of the system. Moreover, theoretical predictions indicated that DMSO solvent caused a reduction in energy gap for all systems and stronger light absorption compared to H<sub>2</sub>O, thereby improving the electronic and optical performance of the GO-based systems for potential photovoltaic and sensor applications. In contrast, dissolving the GO–FeO nanostructure in H<sub>2</sub>O enhanced its electronic properties and induced a blue shift in the UV–visible spectrum, leading to improved photovoltaic characteristics and a greater potential for application in dye sensitizer solar cell devices.</p>

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Investigation of the impact of DMSO and H2O solvents on the electronic and photovoltaic properties of graphene-oxide nanostructures: A DFT study

  • 期刊论文

  • 发表日期：

    2025年12月23日

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  • Hayder M. Abduljalil,
  • Noor Al-Huda S. Hadi,
  • Hussein Hakim Abed

摘要

In the present study, the geometric, electronic, and optical properties of three nanostructured systems graphene oxide (GO), iron-doped graphene oxide (GO–FeO), and GO–FeO linked with polymethyl methacrylate (PMMA) (GO–FeO–PMMA) were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The effects of two solvents, water (H2O) and dimethyl sulfoxide DMSO ( C2H6OS) on the properties of these nanostructures were also examined. Photovoltaic parameters, including light harvesting efficiency (LHE), oscillator strength (f), free energy of electron injection and regeneration, and open-circuit voltage (Voc), were evaluated. The results revealed that iron doping reduced the energy gap and enhanced the optical absorption of GO, while the incorporation of PMMA improved the overall stability of the system. Moreover, theoretical predictions indicated that DMSO solvent caused a reduction in energy gap for all systems and stronger light absorption compared to H2O, thereby improving the electronic and optical performance of the GO-based systems for potential photovoltaic and sensor applications. In contrast, dissolving the GO–FeO nanostructure in H2O enhanced its electronic properties and induced a blue shift in the UV–visible spectrum, leading to improved photovoltaic characteristics and a greater potential for application in dye sensitizer solar cell devices.