Adsorption of glucose, dopamine, and uric acid on N-doped WSe2 monolayers: Potential applications

The electronic, magnetic, and optical properties of N-doped WSe2 monolayers and their adsorption with glucose, dopamine, and uric acid molecules are systematically investigated using density functional theory (DFT) via the Vienna Ab initio Simulation Package (VASP). All systems are found to be structurally stable and exhibit magnetic metallic behavior. While intrinsic magnetism in the N-doped WSe2 is weak, it increases upon adsorption of glucose and uric acid, and remains nearly unchanged with dopamine. Detailed analyses of partial density of states, charge density differences, dielectric functions, absorption coefficients, and joint density of states (JDOS) reveal notable variations across adsorption configurations. These findings highlight the potential of N-doped WSe2 monolayers for applications in biosensing, biomedical devices, pharmaceutical detection, and nanoelectronics.