DFT investigation of hydrogenated cove-edged boron nitride nanoribbons for resonant tunneling diodes application

Abstract

The cove-defect is found to improve the stability of the nanoribbons through bond length reconstructions at the cove-edge. Density functional theory (DFT) and non-equilibrium Green’s function (NEGF)-based first principles calculations are used to examine the structural, electronic, and quantum transport aspects of the hydrogenated cove-edge defective zigzag boron nitride nanoribbons (ZBNNRs). The additional electronic states, originated by dangling bonds at the cove-edges, exist across the Fermi level making these structures purely metallic. Additionally, with high peak-to-valley current ratios (PVCR), the quantum transport properties’ negative differential resistance (NDR) features are obtained. The highest PVCR is calculated to be 3.60 × 1016. The presented cove-edge defects can have a lot of potential for ultra-scaled devices including resonant tunnel diodes (RTDs), memory, and nanoswitches, according to the NDR phenomenon discovered in cove-edge ZBNNRs.