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Issue 30, 2008
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Stability of singly hydrated silanone on siliconquantum dot surfaces: density functional simulations

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Abstract

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.

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

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Article information


Submitted
21 Dec 2007
Accepted
15 May 2008
First published
11 Jun 2008

Phys. Chem. Chem. Phys., 2008,10, 4495-4502
Article type
Paper

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

R. J. Eyre, J. P. Goss, R. M. MacLeod and P. R. Briddon, Phys. Chem. Chem. Phys., 2008, 10, 4495
DOI: 10.1039/B719684A

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