Semiconductor-to-metal transition and interconnect parameter optimization in noble metal passivated AlNNR: A density functional theory approach

Aluminum nitride nanoribbons (AlNNR) passivated with silver (Ag) and gold (Au) atoms at single-atom and double-atom edge configurations have been systematically investigated. Structural, electronic, and interconnect properties are evaluated using first-principles density functional theory (DFT) calculations. The structural analysis reveals that 2-atom passivated configurations exhibit greater thermodynamic stability. It is evidenced by more negative total energies. Single-atom up-passivated systems demonstrate superior binding energies. Au-up passivation structure yields the most stable of −6.66 eV. Electronic characterization through band structure and projected density of states (PDOS) analysis confirms that single-atom passivated AlNNR configurations exhibit semiconducting behavior with band gaps ranging from 0.65 eV to 1.00 eV. Bilateral 2-atom passivation induces a semiconductor-to-metal transition. Interconnect parameter analysis demonstrates that up-passivated configurations possess significantly reduced RC delays of approximately 43–64 μs and enhanced Fermi velocities. It makes them highly suitable candidates for nanoscale interconnect applications. The charge redistribution governs through metal passivant d -orbitals and nitrogen p-orbitals. Edge-selective metal passivation shows a viable structures for engineering nanoelectronic devices.