Selective Detection of Dopamine using 2D-hBN : A First Principle Analysis

Atomistic evaluation of different biomolecule adsorption over 2D-hBN sheet has been explored using density functional theory formalism. Detection of dopamine in complex extracellular matrix is an open research problem in biosensor domain as the oxidation potential of dopamine overlaps with other bioanalytes present within the biofluids. The selectivity of the chosen material towards dopamine is validated through electronic band theory and Löwdin population analysis by choosing ascorbic acid, glucose and urea as the interfering bioanalyte molecule. The electronic band diagram, along with the projected density of states analysis, reveals that the analyte adsorbed structures possess different distinct bandgaps compared to the bare 2D-hBN sheet. The partial charges on each molecule of the analyte adsorbed structures are investigated in the purview of Löwdin population analysis, which confirms the probable alteration of oxidation potential of dopamine in the presence of 2D-hBN sheet. Furthermore, charge density difference plot of optimized geometries reveals the electrostatic interactions between the substrate and analyte.