Theoretical Investigation of Quantum Dot- Biphenylene Nanocomposites for Potential Nonenzymatic Glucose Biomarker Detection Using DFT Simulations

With a focus on glucose as a diabetes biomarker, this study investigates the structural, electrical, and adsorption properties of biphenylene quantum dot-A1A1 (BPH-A1A1) and its metal oxide functional variations in an effort to detect biomarkers without the need for enzymes. The characteristics of BPH-A1A1 and its derivatives were shown to differ significantly when the molecular structures of the edge and surface functionalized with CuO, ZnO, TiO2, and V2O5 were optimised. The effects of functionalization on conductivity and charge distribution were demonstrated by electronic studies. The best reaction site for glucose adsorption was chosen based on ESP research, which increased efficiency after metal oxide functionalization. Adsorption experiments revealed changed electronic characteristics after adsorption, and charge transfer mechanisms were verified by NBO analysis. Analysis of the optical characteristics revealed changes in the absorption peaks during adsorption and functionalization. The NCI investigation clarified how strong the interactions were.