The surface of pure polytetrafluoroethylene (PTFE) microfibers was modified with ZnO and graphene (G), and the composite was studied using ATR-FTIR, XRD, and FESEM. FTIR results showed that two significant bands appeared at 1556 cm⁻¹ and 515 cm⁻¹ as indications for CuO and G interaction. The SEM results indicated that CuO and G were distributed uniformly on the surface of the PTFE microfibers, confirming the production of the PTFE/CuO/G composite. Density functional theory (DFT) calculations were performed on PTFE polymer nanocomposites containing various metal oxides (MOs) such as MgO, Al₂O₃, SiO₂, TiO₂, Fe₃O₄, NiO, CuO, ZnO, and ZrO₂ at the B3LYP level using the LAN2DZ basis set. Total dipole moment (TDM) and HOMO/LUMO bandgap energy ΔE both show that the physical and electrical characteristics of PTFE with OCu change to 76.136 Debye and 0.400 eV, respectively. PTFE/OCu was investigated to observe its interaction with graphene quantum dots (GQDs). The results show that PTFE/OCu/GQD ZTRI surface conductivity improved significantly. As a result, the TDM of PTFE/OCu/GQD ZTRI and the HOMO/LUMO bandgap energy ΔE were 39.124 Debye and ΔE 0.206 eV, respectively. The new electrical characteristics of PTFE/OCu/GQD ZTRI indicate that this surface is appropriate for electronic applications.

Developing sustainable and green packaging products that protect foods and preserve their unique properties from UV radiation, which causes photochemical damage, is one of the extensive challenges in the food-packaging industry. Accordingly, carboxymethyl cellulose sodium (CMC)/graphene (G) nanocomposites that contained different weight percentages were prepared by a mechanical milling method. The influence of the G on the chemical composition and optical properties of the nanocomposites were studied by different techniques. SEM and FT-IR analyses confirmed the interaction between the CMC and G. The XRD spectrum showed that the crystallite size of the CMC decreased with G addition. The findings showed that changing the G concentration modified the CMC’s optical properties. The CMC’s transmittance decreased to 52%, 49%, and 57% in the UV-C (200–280), UV-B (280–320 nm), and UV-A (320–400) regions, respectively, with the addition of 2 wt.% of G. Moreover, the optical band gap decreased to 4.80 eV, while the Urbach energy increased from 0.34 to 0.94 eV as the G content increased. The density functional theory (DFT) assumption was followed to establish the electronic properties and vibrational spectrum of the CMC/G model. The theoretically determined IR and experimental FT-IR spectra of the CMC/G nanocomposites showed good agreement. The obtained results show that these nanocomposites are good candidates for food packaging.

This study explored the electronic and structural tunability of fullerene (C₆₀) derivatives via functionalization with heteroatoms (O, S, Se) in mono-, di-, and tri-bridged configurations, including covalently modeled dimers. Calculations were performed using density functional theory (DFT) at the B3LYP/6-31G(d,p) level. Electronic descriptors such as total dipole moments (TDMs), HOMO–LUMO energy gaps (ΔE), global reactivity descriptors, total density of states (TDOS), molecular electrostatic potential (MESP) and non-covalent interactions (NCIs) were analyzed to elucidate how functionalization alters reactivity and stability. Key findings indicate that TDM increases and ΔE decreases in all functionalized C₆₀; for example, the TDM increased from 0 Debye for C₆₀ to 2.156 Debye for C₆₀–O–S–Se, and ΔE decreased from 2.762 eV (C₆₀) to 2.532 eV (C₆₀–Se), indicating enhanced reactivity. This aligns with global reactivity descriptors such as reduced ionization energy and hardness. Mapped MESP surfaces showed activation around heteroatom sites. Quantum theory of atoms in molecules (QTAIM) and NCI analyses revealed that while mono-bridged structures retain covalent linkages, dimeric systems such as C₆₀–O–C₆₀ and C₆₀–S–C₆₀ relax into weak, van der Waals-type interactions. OPDOS (overlap population density of states) highlighted antibonding character between the fragments in the conduction region. These results demonstrate that heteroatom functionalization enhances the electronic properties of C₆₀, making it a promising candidate for optoelectronic, organic photovoltaic, and sensor applications.

Density Functional Theory (DFT) calculations were applied at the B3LYP/6-311G+(d,p) level to examine how nitrogen (N) and boron (B) and combined nitrogen/boron doping (N/B) affected the electronic properties and chemical behavior of graphene oxide (GrO). The work aimed to measure how global reactivity descriptors, including ionization potential, chemical hardness, and electrophilicity, changed when dopants entered the system while evaluating their prediction accuracy for gas sensing performance against NH₃ and H₂O and CO₂. The results show that undoped GrO exhibits a HOMO/LUMO gap value of 2.9059 eV while the introduction of dopants increases reactivity through gap reduction because N-doping decreased the gap to 1.3622 eV, B-doping reduced it to 1.3388 eV, and co-doping (GrO-NB) led to a gap of 1.9897 eV. The TDM analysis and the gas interaction energy gap results show that GrO-NB-H₂O exhibits the strongest interaction which results in chemical reactivity through its lowest ΔE of 1.9565 eV, establishing itself as a highly sensitive water vapor sensor when compared with NH₃ and CO₂. With adsorption energies of −0.1986, −0.1742, and −0.0735 eV for NH₃, H₂O, and CO₂, respectively, the N/B co-doped graphene oxide demonstrated favorable and reversible physisorption, underscoring its potential for gas sensing applications. The results offer an essential understanding of how N/B co-doping influences the electronic and adsorption characteristics of graphene oxide, thereby supporting its potential use in graphene-based sensing technologies.

This manuscript reports a scalable, solution-cast strategy to upcycle waste-derived functional fillers into electroactive poly(vinylidene fluoride) (PVDF) hybrid membranes for promising dielectric/piezoelectric applications.