Individual Identification of DNA Nucleobases on Atomically Thin Black Phosphorene Nanoribbons: Van der Waals Corrected Density Functional Theory Calculations

Abstract

Monolayer-based nanodevices hold great promise for the next-generation sequencing (biomolecular sensing/DNA sequencing)-based applications. In this study, we have investigated the interaction of the four nucleobases (adenine, guanine, thymine, and cytosine) on a phosphorene nanoribbon-based device armchair phosphorene nanoribbon (APNR) for individual identification of DNA nucleobases. Using the van der Waals corrected (PBE + vdW) density functional theory calculations, we have computed and analyzed the effect of interaction on the transmission properties of the APNR-based nanodevice. The change in the electronic transport properties of APNR when nucleobases are physisorbed has been investigated by using the nonequilibrium Green's function calculations. The coupling strength is different to some extent for different nucleobases, resulting in different transmission dips due to Fano resonance. Copyright © 2019 American Chemical Society.