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Proceedings Paper

First principles study of semiconductor nanostructures
Author(s): F. Buda; A. M. Saitta; G. Fiumara; P. V. Giaquinta; A. Fasolino
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Paper Abstract

The increasing interest in low-dimensional semiconductors structures is mainly motivated by the search for materials with tunable optical properties of evident technological relevance. The discovery of visible photoluminescence in porous silicon a few years ago has given momentum to this field of research. The quantum confinement effects of charge carriers in silicon nanostructures seem to be the clue to explain the optical properties of porous silicon. We study hydrogenated silicon quantum wires by first principles electronic structure calculations based on Density Functional Theory. We use the ab initio molecular dynamics (Car-Parrinello) method in order to determine the equilibrium geometry for these nanostructures. We compute the energy gap and the imaginary part of the dielectric function, which is related to the absorption coefficient, as a function of the diameter of the wire. We investigate also the possible relevance of the orientation of the wire in determining the optical and electronic properties of the porous material. Another promising direction for the search of optically active systems, obtained by self-limiting processes, is the growth of small semiconductor clusters in host materials. We show ab initio molecular dynamics results for III-V hydrogenated microclusters with the purpose of identifying stable and optically active structures suitable for inclusion into zeolite cages.

Paper Details

Date Published: 11 March 1996
PDF: 10 pages
Proc. SPIE 2777, ALT'95 International Symposium on Advanced Materials for Optics and Optoelectronics, (11 March 1996); doi: 10.1117/12.232212
Show Author Affiliations
F. Buda, INFM (Italy)
A. M. Saitta, INFM (Italy)
G. Fiumara, INFM and Univ. di Messina (Italy)
P. V. Giaquinta, INFM and Univ. di Messina (Italy)
A. Fasolino, INFM (Italy)

Published in SPIE Proceedings Vol. 2777:
ALT'95 International Symposium on Advanced Materials for Optics and Optoelectronics
Alexander M. Prokhorov; Vladimir I. Pustovoy, Editor(s)

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