Sensing Performances of Hierarchical Nano-Layered V₂O₅ Structures and Ab Intio Calculation of Their Gas-Adsorption Properties

Significant research efforts have recently focused on nanomaterial processing for gas sensors and related sensing applications. However, the major challenges in the field involve the choice of material for the sensing layer of the sensor device element, together with the right structure, assembly, and morphology through which the full sensing properties of the material can be realised. Herein, we critically review the hierarchical nanostructures of V₂O₅ nanomaterial for application in gas sensing technology. Beyond the sheet structure, which serves as the fundamental building block of the V₂O₅’smolecular arrangement, nanostructures ranging from nanobelts to nanowires, nanorods, nanoribbons, nanofibres, nanotubes, and thin films were discovered as preferred configurations and thermodynamically favourable structures, according to many synthesis processes. Ethanol (C₂H₅OH) and Nitrogen dioxide (NO₂) gases were identified as preferred molecules commonly detected by various V₂O₅ morphologies, with the nanotube structure showing preferential sensitivity and selectivity to C₂H₅OH. We also discuss perspectives from density functional theory (DFT) studies of V₂O₅ nanostructures and other (2D) materials structures for gas sensing applications. The studies highlight enhanced adsorption energy, increase conductivity, and band gap variation as a result of an upper shift in the Fermi level, all as a consequence of surface interaction between semiconductor crystal orientation and chemical molecules. Finally, our calculations of the optimised parameters for α-V₂O₅ orthorhombic structure showed good agreement with experimental and other theoretical data in the literature. The adsorption energy profile for NO₂ molecules revealed that the Ag-doped surface exhibits the most negative adsorption energy compared with the clean surface and other doped surfaces.