Modeling and experimental insight into the electronic and structural properties of Sodium...

The creation of functional materials which enable adjustable electronic properties was fundamental to the development of electronic sensors and biomedical applications. The research assesses a ternary nanocomposite system which combines sodium alginate (SA) with polypyrrole (PPy) and titanium dioxide (TiO₂) through dual methods of computational simulation and experimental testing. The researchers used Density Functional Theory (DFT) simulations at the B3LYP/6-31G(d, p) level to study how molecules interact with each other and how their electronic structures behave. The research demonstrates that the SA/PPy/TiO₂ composite material exhibits better electronic performance because it shows both a smaller energy gap and a smaller total dipole moment. The global reactivity indices which include ionization energy, chemical hardness, and the HOMO-LUMO gap reveal a synergistic effect which enhances charge transfer according to Density of States (DOS) measurements and Quantum Theory of Atoms in Molecules (QTAIM) results. The researchers used FTIR and UV-Vis spectroscopy to confirm that SA/TiO₂ composite films matched theoretical predictions at a high accuracy. The B3LYP/6-31G(d, p) level shows that it successfully detects a smaller HOMO-LUMO gap which demonstrates that the studied composites exhibit greater chemical reactivity and better internal charge transfer and higher electrical conductivity.