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The influence of the spatial structure on the electronic properties of porous silicon: quantum chemical study

Gavartin, J. L., Matthai, Clarence Cherian and Morrison, I. 1995. The influence of the spatial structure on the electronic properties of porous silicon: quantum chemical study. Thin Solid Films 255 (1-2) , pp. 39-42. 10.1016/0040-6090(94)05600-I

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Abstract

In order to study the electronic properties of porous silicon (por-Si) we have investigated silicon nanoclusters with atomic configurations satisfying the general features of the radial and angular distribution functions of the por-Si structure modelled using the diffusion-limited aggregation model. The electronic structure calculations were performed within the intermediate neglect of differential overlap approximation of the Hartree-Fock-Roothaan scheme, while the restricted configuration interaction was employed in calculating excited states and transition rates. Both the electronic structure and optical transition strength are found to depend strongly on the cluster size and local environment. Importantly, the inclusion of many-electron effects is crucial in determining the transition rates. The low reactivity of some nanoclusters, together with their intermediate size and well-determined electronic properties, make them prospective initial blocks for the manufacturing of optoelectronic materials with desired characteristics.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Physics and Astronomy
Subjects: Q Science > QC Physics
Uncontrolled Keywords: Clusters; Nanostructures; Silicon; Structural properties.
Publisher: Elsevier
ISSN: 0040-6090
Last Modified: 04 Jun 2017 06:48
URI: http://orca-mwe.cf.ac.uk/id/eprint/64962

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