Nanointerconnect design based on edge fluorinated/hydrogenated zigzag borophene nanoribbons: an ab initio analysis

Abstract

Using an ab initio framework and non-equilibrium Green's function technique, the effect of hydrogen and fluorine atom passivation on the electronic and transport properties of borophene nanoribbons (BNRs) are explored. For zigzag edge states, we have explored all potentially stable combinations of hydrogen and fluorine passivation. Fluorine passivation leads to thermodynamically stable structures with improved stability for the increased concentration of F atoms, according to our binding energy (E_b) calculations. Furthermore, density-of-states and dispersion relation (E–k structures) computations indicate that fluorine-passivated BNRs are primarily metallic in nature. We proposed these nanostructures for their use in metal interconnects because of their increased metallicity. We have used the typical two-probe setup to calculate the critical parameters like quantum resistance (R_Q), kinetic inductance (L_K), and quantum capacitance (C_Q) to evaluate their performance as metal interconnects. Because they have the lowest estimated values of L_K = 26.1 nH μm⁻¹, and C_Q = 399 pF cm⁻¹, the zigzag BNRs (ZBNRs) with two edge fluorinated (F-BNR-F) nanostructures may be considered as a promising candidate for nanoscale interconnect applications.