Enhancing the electronic properties of graphimine through transition metal substitution: A DFT Study

This research aims to study the novel graphimine material by highlighting its physical and chemical properties. To enhance these properties, some atoms in the compound were replaced by transition metals. This replacement leads to new interactions between the bonds of the added metal atoms and the atoms of the original compound, which contributes to significantly improving the electronic properties of the compound due to the changed distribution of charges within the structure. Modeling of the graphimine structure as well as the resulting compounds after adding atoms of transition metals such as Sc, Ti, Fe, Ni, Cu, and Nb were performed. The best optimization of the compounds was achieved using density functional theory (DFT) and based on the B3LYP and 6-31G basis set. After that, the various properties of the compounds, such as charge distribution contours, energy gap, hardness, softness, and infrared spectrum, were calculated. The results indicate that the energy gap has been reduced in all compounds compared to the energy gap of the original compound, reflecting the effect of the modifications introduced on the electronic properties of the compound. Therefore, the energy gap values ​​fall within the range of semiconductors, which gives great importance to these compounds, especially in electronic applications such as catalysts and solar cells.