Surface Modified Silicene Nanoribbons for the Interconnect Applications: A DFT and NEGF Investigations

ABSTRACT Remarkable properties of 2D silicene have made it a potential future nanoscale interconnect, required for next‐generation electronic devices. In this present work, a comprehensive density‐functional theory (DFT) and non‐equilibrium Green's function (NEGF) approaches have been implemented to analyse the the impact of P ‐type (Boron, Aluminium) and N‐type (Nitrogen, Phosphorus) doping in zigzag silicene nanoribbons (ZSiNRs), focusing on their structural stability, electronic characteristics, and transport properties along with dynamical parameters and device‐level metrics, including signal delay, power–delay product, and maximum frequency of operation (MFOO). Out of six possible doping sites, edge‐site doping is found to be energetically favorable, with N‐doped ZSiNRs exhibiting the highest thermodynamic stability. Electronic structure analyses show enhanced metallicity upon doping, while transport calculations indicate distinct doping‐dependent behavior. B‐doped ZSiNRs exhibit the lowest delay and MFOO, suggesting reduced signal delay, whereas N‐doped ZSiNRs demonstrate improved thermodynamic stability with linear current–voltage ( I – V ) characteristic, low delay, and high MFOO, making them potential candidates for the interconnect applications.