Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory
Hamid Hadi,
Hamid Reza Shamlouei
Abstract:The study investigates the impact of thionation on N,N'‐di(dodecyl)‐4,5,8,9‐naphthalene diimide (NDI) through computational methods such as density functional theory (DFT/TD‐DFT), quantum theory of atoms in molecules (QTAIM), and Landauer theory (LT). Thionation, involving the replacement of diamide oxygens with sulfurs in NDI, significantly enhances quantum‐electronic/thermoelectric properties. Computational analyzes of energy of frontier orbitals HOMO/LUMO, dipole moment, polarizability, first superpolarizab… Show more
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