Stability of singly hydrated silanone on silicon quantum dot surfaces: density functional simulations

RJ Eyre, JP Goss, RM MacLeod and PR Briddon
Physical Chemistry Chemical Physics

A key to understanding the optical characteristics of silicon quantum dots is the role of surface bonded species that introduce states to the band-gap. In particular, oxygen bonded in a silanone configuration is thought to be a source of shifts in emission during oxidation. We report the results of density-functional calculations examining the properties of such surface structures. We find single hydration of a simple, neutral silanone molecule leads to a barrierless conversion into a di-hydroxyl structure, and that similar processes are weakly activated on larger systems. However, we show that charging has a significant impact upon stability, with the attachment of an electron greatly increasing the barrier for converting silanone to di-hydroxyl termination. The relatively stable, negatively charged silanone structures are predicted to lead to large red-shifts in the onset of optical absorption.

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