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Ab Initio Study of functionalized 1 nm Silicon Nanoparticles

Lookup NU author(s): Mariam Ahmed, Professor Jon Goss, Professor Patrick Briddon, Mark Taylforth


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Functionalization of silicon nanoclusters reveals electronic and optical phenomena that can be utilized in a range of applications, including optical sensing, biological imaging and optoelectronic devices. Using density functional theory calculations, light-absorption and luminescence processes are modelled at the quantum mechanical level. In this study, a number of chemical functional groups are attached to the surface of silicon quantum dots (Si-QDs) of similar to 1 nm diameter via either C4H8 or C8H16 alkane chains. In these results, the impact of the functional groups upon the electronic structure and optical absorption spectra of composite systems depend upon the chemical nature of the functional group and the alkane chain length.

Publication metadata

Author(s): Ahmed ME, Goss JP, Eyre RJ, Briddon PR, Taylforth MA

Editor(s): Taylor, RA

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: Journal of Physics: Conference Series

Year of Conference: 2010

Pages: -

ISSN: 1742-6588

Publisher: IOP Publishing Ltd


DOI: 10.1088/1742-6596/245/1/012046

Notes: QUANTUM DOTS 2010

Library holdings: Search Newcastle University Library for this item

ISBN: 17426596