First principles study of semiconductor nanostructures

F. Buda; A. M. Saitta; G. Fiumara; P. V. Giaquinta; A. Fasolino

doi:10.1117/12.232212

11 March 1996 First principles study of semiconductor nanostructures

F. Buda, A. M. Saitta, G. Fiumara, P. V. Giaquinta, A. Fasolino

Proceedings Volume 2777, ALT'95 International Symposium on Advanced Materials for Optics and Optoelectronics; (1996) https://doi.org/10.1117/12.232212
Event: ALT '95 International Conference: Advanced Materials for Optics and Optoelectronics, 1995, Prague, Czech Republic

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.

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F. Buda, A. M. Saitta, G. Fiumara, P. V. Giaquinta, and A. Fasolino "First principles study of semiconductor nanostructures", Proc. SPIE 2777, ALT'95 International Symposium on Advanced Materials for Optics and Optoelectronics, (11 March 1996); https://doi.org/10.1117/12.232212

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KEYWORDS

Silicon

Chemical species

Semiconductors

Nanostructures

Optical properties

Luminescence

Zeolites

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