Bright luminescence from silane substituted and bridged silicon nanoclusters

Abstract

Time-dependent density functional theory (TDDFT) calculations show that silicon nanoclusters (Si-NC) capped by linear silane groups have large oscillator strengths of the same magnitude as reported in recent experimental studies. We propose a mechanism where linear silanes attached to the Si-NC surface affect the optical properties enhancing the oscillator strengths and thereby accounting for the bright luminescence observed in the blue region of the visible spectrum. The anisotropic emission seen experimentally can also be explained by the presence of the silane groups on the cluster surface. The excitation energies are found to be only slightly affected by the silanes, whereas the oscillator strengths increase with the length of the silane chain and are significantly larger than obtained for unsubstituted Si-NCs. In TDDFT studies of Si-NC dimers interconnected by a linear silane bridge, we obtained large oscillator strengths indicating that such structures could be useful light sources for optical devices.