Abstract
Abstract
Edge engineering provides an effective route for tuning the electronic and ballistic transport properties of two-dimensional materials toward nanoscale electronics. In this work, the effects of hydrogen and fluorine edge passivation on zigzag b010-gallenene nanoribbons are systematically investigated using density functional theory combined with the non-equilibrium Green’s function formalism. The results show that reducing the nanoribbon width increases the bandgap, consistent with quantum-confinement effects. H and F passivation substantially modify the electronic states associated with the unsaturated edges, producing pronounced changes in the band-edge structure and transmission characteristics. Fluorine produces the strongest modification of the electronic structure within the adopted Perdew–Burke–Ernzerhof framework. The calculated Landauer conductance exhibits a non-monotonic dependence on nanoribbon width, reflecting the competition between quantum confinement and the evolution of available transmission channels. Furthermore, the ratio between conductances evaluated at selected high- and low-transmission reference energies increases substantially with decreasing ribbon width, particularly for F-passivated structures. This conductance contrast is an intrinsic energy-referenced ballistic quantity and should not be interpreted as a conventional transistor
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ratio. The results demonstrate that edge chemical modification provides a means of tuning the intrinsic electronic and ballistic transport response of gallenene nanoribbons.