Evaluation of Dopamine Detection using 2D-hBN: A First Principle Analysis Towards Selective Sensing Application

Dopamine is an important biomolecule that plays a vital role in the biological system. One of the major challenges in detecting dopamine is that it possesses a similar oxidation potential as ascorbic acid. Thus, a careful selection of material is required to selectively detect dopamine. In the present study, 2D hBN sheet has been explored for atomistic evaluation of different biomolecule adsorption using density functional theory formalism. Dopamine, ascorbic acid, glucose and urea have been selected to evaluate the specificity of the material. The adsorption of different biomolecules over 2D-hBN sheet reveals distinctive changes in electronic band gap. Phononic dispersion of the molecule adsorbed structure validates the stability of the sensing material. Furthermore, the Löwdin population analysis also unfolds the probable cause of alteration in oxidation potential of dopamine in the presence of 2D-hBN sheet. Charge density difference plot of optimized geometries demonstrates the electrostatic interactions between the substrate and analyte. Finally, the selectivity of hBN towards dopamine sensing is also validated through Löwdin population analysis.