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<p>This study presents a combined computational and experimental investigation of Platinum(II) octaethylporphyrin (PtOEP) films for low-cost organic optoelectronic devices. Density functional theory (B3LYP/SDD) reveals a square-planar geometry with Pt–N bond lengths of ~ 2.0&#xa0;Å, bond angles near 90°, a HOMO–LUMO gap of 3.11&#xa0;eV, a low dipole moment of 0.156 D, and strong nonlinear optical properties, with a first-order hyperpolarizability 19 times higher than urea. Natural bond orbital analysis indicates pronounced intramolecular charge-transfer interactions, with stabilization energies up to 58.93&#xa0;kJ&#xa0;mol⁻<sup>1</sup>. Thermally evaporated PtOEP thin films display uniform polycrystalline morphology with an average grain size of 24.1&#xa0;nm and RMS roughness of 2–3&#xa0;nm. Optical studies reveal dual band gaps at 1.90&#xa0;eV and 2.90&#xa0;eV, corresponding to Q-band and Soret band transitions. The Au/PtOEP/n-Si/Al heterojunction, designed as a planar photodiode, exhibits excellent rectifying behavior (&gt; 10<sup>3</sup>) in the dark and a super-linear photoresponse under illumination (<i>J</i><sub>sc</sub>-power-law slope 3.93), indicating strong photoconductive gain. The device achieves a maximum photogenerated power conversion efficiency of 4.02%, with a fill factor of 0.54 and an open-circuit voltage of 0.52&#xa0;V under illumination of 80&#xa0;mW/cm<sup>2</sup>. Stability tests, including time-dependent photoresponse and cycling experiments, confirm minimal degradation under continuous illumination, demonstrating reliable operational stability. Wemple–DiDomenico and Drude analyses yield a dispersion energy of 9.96&#xa0;eV, oscillator energy of 3.43&#xa0;eV, and a high-frequency dielectric constant of 4.7. Overall, these results establish PtOEP as a promising material for stable, low-cost organic photodiodes and optoelectronic applications, integrating molecular design insights with practical device performance. The observed high responsivity and remarkable specific detectivity underscore the potential of the PQMAP/n-Si heterojunction as an efficient and reliable photodetector platform for advanced optoelectronic applications.</p> Graphical Abstract <p></p>

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Advancing the efficiency and stability of low-cost organic photovoltaics through DFT and experimental studies on nanostructured platinum octaethylporphyrin (PtOEP) films

  • 期刊论文

  • 发表日期：

    2026年4月7日

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  • Ibtisam Alali,
  • Alaa Muqbil Alsirhani,
  • Nada Alhathlaul,
  • Shimaa Abdel Halim,
  • A. A. M. Farag

摘要

This study presents a combined computational and experimental investigation of Platinum(II) octaethylporphyrin (PtOEP) films for low-cost organic optoelectronic devices. Density functional theory (B3LYP/SDD) reveals a square-planar geometry with Pt–N bond lengths of ~ 2.0 Å, bond angles near 90°, a HOMO–LUMO gap of 3.11 eV, a low dipole moment of 0.156 D, and strong nonlinear optical properties, with a first-order hyperpolarizability 19 times higher than urea. Natural bond orbital analysis indicates pronounced intramolecular charge-transfer interactions, with stabilization energies up to 58.93 kJ mol⁻1. Thermally evaporated PtOEP thin films display uniform polycrystalline morphology with an average grain size of 24.1 nm and RMS roughness of 2–3 nm. Optical studies reveal dual band gaps at 1.90 eV and 2.90 eV, corresponding to Q-band and Soret band transitions. The Au/PtOEP/n-Si/Al heterojunction, designed as a planar photodiode, exhibits excellent rectifying behavior (> 103) in the dark and a super-linear photoresponse under illumination (Jsc-power-law slope 3.93), indicating strong photoconductive gain. The device achieves a maximum photogenerated power conversion efficiency of 4.02%, with a fill factor of 0.54 and an open-circuit voltage of 0.52 V under illumination of 80 mW/cm2. Stability tests, including time-dependent photoresponse and cycling experiments, confirm minimal degradation under continuous illumination, demonstrating reliable operational stability. Wemple–DiDomenico and Drude analyses yield a dispersion energy of 9.96 eV, oscillator energy of 3.43 eV, and a high-frequency dielectric constant of 4.7. Overall, these results establish PtOEP as a promising material for stable, low-cost organic photodiodes and optoelectronic applications, integrating molecular design insights with practical device performance. The observed high responsivity and remarkable specific detectivity underscore the potential of the PQMAP/n-Si heterojunction as an efficient and reliable photodetector platform for advanced optoelectronic applications.

Graphical Abstract