Theoretical study of the chemical gap tuning in silicon nanowires

The dependence of the structural, electronic, and optical properties on the passivating shell of ⟨110⟩ and ⟨112⟩ silicon nanowires is investigated by a combination of theoretical methods. We show that the band structure around the Fermi level is strongly influenced by the direction of the nanowire as well as by the chemical properties of the passivating shell. This indicates that the wavelength of eventual light-emitting devices could be tuned by the choice of the surface coverage.