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<p>The study investigates the impact of thionation on Pyromellitic diimide (PMDI) using the density functional theory DFT/B3LYP/6-311G/DFT/TD-DFT basis set, quantum theory of atoms in molecules (QTAIM), and the Landauer theory (LT). Thionation, replacing oxygens with sulfurs in PMDI, significantly improves quantum-electronic/thermoelectric properties. Computational analyses of energy levels, UV spectrum, and adhesion energy reveal superior performance in the thionated molecule (M2). Connecting M1 and M2 to electrodes (Au-M1-Au and Au-M2-Au) and applying electric fields showed that Au-M2-Au exhibits higher conductivity and reduced energy band gap, indicating potential use as a molecular wire. Also, the results obtained from QTAIM calculations support the findings of this study and show that Au-M2-Au molecules show lower thermoelectric activity.</p>

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Improving the Optical and Quantum-Electronic Properties of Pyromellitic Diimide by Thionation: A DFT Study with Promising Applications in Molecular Wires

  • 期刊论文

  • 发表日期：

    2025年2月20日

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  • Hamid Hadi,
  • Reza Safari,
  • Abosede A. Badeji,
  • Hasan Zandi,
  • Musa Runde

摘要

The study investigates the impact of thionation on Pyromellitic diimide (PMDI) using the density functional theory DFT/B3LYP/6-311G/DFT/TD-DFT basis set, quantum theory of atoms in molecules (QTAIM), and the Landauer theory (LT). Thionation, replacing oxygens with sulfurs in PMDI, significantly improves quantum-electronic/thermoelectric properties. Computational analyses of energy levels, UV spectrum, and adhesion energy reveal superior performance in the thionated molecule (M2). Connecting M1 and M2 to electrodes (Au-M1-Au and Au-M2-Au) and applying electric fields showed that Au-M2-Au exhibits higher conductivity and reduced energy band gap, indicating potential use as a molecular wire. Also, the results obtained from QTAIM calculations support the findings of this study and show that Au-M2-Au molecules show lower thermoelectric activity.