Individual Identification of Amino Acids on an Atomically Thin Hydrogen Boride System Using Electronic Transport Calculations

Abstract

Recently synthesized two-dimensional hydrogen boride (HB) with a hexagonal boron network offers excellent opportunities for nanoscale electronic device applications. Herein, we have proposed a type of field-effect transistor (FET) nanodevice based on a two-dimensional HB sheet for individual identification of amino acids. Using first-principles consistent-exchange van der Waals density-functional (vdW-DF-cx) calculations, we have studied the effects produced by the adsorption of each amino acid on the electronic properties of the HB-based nanodevice for its detection. The adsorption energies, adsorption heights, and the charge transfer of each amino acid can be deliberated as demonstrative of all 10 amino acids: alanine (Ala), arginine (Arg), aspartic (Asp), glutamic acid (Glu), glycine (Gly), histidine (His), lysine (Lys), phenylalanine (Phe), proline (Pro), and tyrosine (Tyr). Furthermore, the electronic transport properties of the HB nanodevice and HB + amino acid setup are studied by the nonequilibrium Green's function (NEGF) formalism combined with the density functional theory (DFT) approach. Our results show that the adsorption of each amino acid on the HB nanodevice gives Fano resonance in the electronic transmission function. The sensitivity analysis and current-voltage (I-V) characteristic results indicate that selective detection of amino acids is possible. Thus, we believe that the HB-based device may be promising for the prospect of protein sequencing. © 2020 American Chemical Society.