DFT Studies of Phosphorene Nanostructures for DNA Sequencing

The need for enhanced DNA sequencing techniques at the resolution of individual nucleobases is ever-increasing and research into new methods seeks to provide rapid, high-resolution, and cost-effective sequencing of longer strands. The single-layer nature of 2D materials make them ideal materials for use in rapid DNA sequencing at single-base resolution. Despite the large number of 2D materials, most research efforts have mostly focused on a small number of candidates such as graphene, MoS₂, and hexagonal boron nitride. In this talk, we present the results of density functional theory (DFT) studies of the interaction of phosphorene nanomaterials with DNA bases. We observe that phosphorene nanomaterials show a characteristic change in the density of states for each base. Furthermore, the band gap of phosphorene nanoribbon is significantly changed compared to other nanomaterials (e.g., MoS₂, graphene, h-BN, and silicene) due to physisorption of bases on nanoribbon surface. Our findings show that phosphorene is a promising material for DNA base detection using advanced detection principles such as transverse tunneling current measurement.