O- and OH-passivation on silicene edges are energetically favorable over H-passivation.

Different from the resistence of π-bonds saturation on silicene surface, the oxidation on silicene edges is much easier due to the stronger chemical reactivity of σ-bonds.

Counting the two new “atom-chains” formed between neighboring OHs on ASiNR-OH edges, the band gaps of O- and OH-functionalized ASiNRs follow the same hierarchy of Δ_3p>Δ_3p−1>Δ_3p−2${\mathrm{\Delta }}_{3\mathrm{p}}>{\mathrm{\Delta }}_{3\mathrm{p}-1}>{\mathrm{\Delta }}_{3\mathrm{p}-2}$.