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A density functional theory study of the structural and electronic propertiesand relative stability of fluorinated sp3 silicon nanotubes and theircorresponding silicon nanowires built along various crystallographicorientations is presented. The structural stability is found to increaselinearly with the fluorine surface coverage and for coverages exceeding 25% thetubular structures are predicted to be more stable than their wire-likecounterparts. The bandgaps of the fully fluorinated systems are lower thanthose of their fully hydrogenated counterparts by up to 0.79 eV for systemshaving a relatively low silicon molar fraction. As the silicon molar fractionincreases these differences appear to reduce. For mixed fluorination andhydrogenation surface decoration schemes the bandgaps usually lie between thevalues of the fully hydrogenated and fully fluorinated systems. Furthermore,the bandgap values of the silicon nanotubes are found to be more sensitive tothe fluorine surface coverage than those of the silicon nanowires. Theseresults indicate that surface functionalization may be used to control thestability of narrow quasi-one-dimensional silicon nanostructures and opens theway towards chemical tailoring of their electronic properties.

Fluorination Effects on the Structural Stability and Electronic Properties of sp3 Type Silicon Nanotubes