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Ab Initio study of functionalized 1 nm silicon nanoparticles

Lookup NU author(s): Professor Jon Goss, Richard Eyre, Professor Patrick Briddon, Mark Taylforth

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Abstract

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 ~1nm 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

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: Journal of Physics: Conference Series, Quantum Dot

Year of Conference: 2010

Pages: 012046

ISSN: 1742-6588

Publisher: Institute of Physics Publishing Ltd.

URL: http://dx.doi.org/10.1088/1742-6596/245/1/012046

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

Library holdings: Search Newcastle University Library for this item

ISBN: 17426596

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