The role of surface terminations on the band structure and optical properties of silicon nanonets

Fluorinated porous silicon as sensor material for environmentally toxic gases: a first-principles study

“…31 Hydrogen passivation causes a transition from metallic to semiconducting behaviour in Si nanowires 32,33 and band gap changes in another Si nanostructures. [34][35][36][37] Previous studies show that single-bonded atoms on Si surfaces, for example, Cl and F, may lightly diminish the energy bandgap. [38][39][40] The same occurs with double-bonded atoms, such as N and O, but the bandgap decrement is larger in comparison with singlebonded atoms.…”