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<p>This study explores metal phthalocyanine (MPc) molecules (M = Ni, Cu, Zn) to assess their geometrical stability, optical and electronic characteristics, and how they can be used as hole transport materials in solar cells. The calculations were done by Density Functional Theory (DFT) with B3LYP functional and 6-31G and LANL2DZ basis sets. The molecular structures were visualized with the help of Gauss View, and all the computations were performed with the help of Gaussian 09 software. The geometrical parameters that had been optimized, the molecular electrostatic potential (MEP), and the HOMO-LUMO energy gaps were calculated. The measured bandgap (⁓ 2.30&#xa0;eV) indicates good charge transport properties. Moreover, UV- visible spectra were measured between the range of 300–1600&#xa0;nm, and FTIR analysis was done to examine vibrational properties. One of the materials investigated, ZnPc, was also used as an HTM in SCAPS-1D simulations, with a power conversion efficiency (PCE) of 10.25%.</p>

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DFT-based investigation of metal phthalocyanines as certain hole transport materials for solar cell applications

  • 期刊论文

  • 发表日期：

    2026年5月28日

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  • Vinita Patel,
  • Km Pragya Mishra,
  • Saurav Mishra,
  • Brijesh Kumar Pandey

摘要

This study explores metal phthalocyanine (MPc) molecules (M = Ni, Cu, Zn) to assess their geometrical stability, optical and electronic characteristics, and how they can be used as hole transport materials in solar cells. The calculations were done by Density Functional Theory (DFT) with B3LYP functional and 6-31G and LANL2DZ basis sets. The molecular structures were visualized with the help of Gauss View, and all the computations were performed with the help of Gaussian 09 software. The geometrical parameters that had been optimized, the molecular electrostatic potential (MEP), and the HOMO-LUMO energy gaps were calculated. The measured bandgap (⁓ 2.30 eV) indicates good charge transport properties. Moreover, UV- visible spectra were measured between the range of 300–1600 nm, and FTIR analysis was done to examine vibrational properties. One of the materials investigated, ZnPc, was also used as an HTM in SCAPS-1D simulations, with a power conversion efficiency (PCE) of 10.25%.