Computational study of Phosphorene Nanoribbons (PNRs) Based PN Junction Diode with High Rectification Ratio

This work explores the application of doped phosphorene nanoribbons (PNRs) as a rectifier. Both Armchair and Zigzag configurations of 8-PNRs were doped with p-type (Silicon) and N-type (Sulfur) dopant and electronic properties were studied using Density Functional Theory (DFT). Initially, the stability of ribbons was studied after substituting dopants at various position inside the 8APNRs and 8ZPNRs lattice. It was observed that 8APNRs was more stable irrespective of dopant type. To compare the rectifying nature, P doped and N doped PNRs were connected forming PN junction in both PNRs configurations. Finally I-V characteristics was studied with transmission analysis and Device density of states (DDOS) calculation using Non-Equilibrium greens function (NEGF) methodology. A very high rectification ratio in the order of 10
¹²
was obtained at moderate bias point.