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Modeling Optical and Electronic Properties of Silica Nano-Clusters in Silicon Rich Oxide Films

Author(s): N.D. Espinosa-Torres | J.F.J. Flores-Gracia | J.A. Luna-López | A. Morales-Sánchez | J.L. Sosa-Sánchez | J.C. Ramírez-García

Journal: Journal of Nano- and Electronic Physics
ISSN 2077-6772

Volume: 5;
Issue: 3;
Start page: 03004-1;
Date: 2013;
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Keywords: Nano-crystals | Silicon oxide clusters | Silicon-rich oxide | Luminescence | Spiro-Union | Moietie

Quantum effects are very important in nano scale systems such as molecules and clusters constituted of particles from a few to hundreds or a few thousands of atoms. Their optical and electronic properties are often dependent on the size of the systems and the way in which the atoms in these molecules or clusters are bonded. Generally, these nano-structures display optical and electronic properties significantly different of the bulk materials. Silica agglomerates expected in Silicon Rich Oxide (SRO) films have optical properties, which depend directly on size, and their rationalization can lead to new applications with a potential impact on many fields of science and technology. On the other hand, the room temperature photoluminescence (PL) of Si : SiO2 or Si : SiOx structures usually found in SRO has recently generated an enormous interest due to their possible applications in optoelectronic devices. However, the understanding of the emission mechanism is still under debate. In this research, we employed the Density Functional Theory with a functional B3LYP and a basis set 6-31 G* to calculate the electronic and optical properties of molecules and clusters of silicon dioxide. With the theoretical calculation of the structural and optical properties of silicon dioxide clusters is possible to evaluate the contribution of silica in the luminescent emission mechanism experimentally found in thin SRO films. It was found that silica contribution to the luminescent phenomenon in SRO thin films is less important than that of the silicon monoxide agglomerates because the number of silica structures, which may show emission in the visible spectrum, is much lower [1], compared to the number of silicon monoxide structures which emit in this region.
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