The aim of this work is to elucidate, through density functional calculations, the role of the Si–O interface bonds on the structural, electronic and optical properties of Si nanodots in order to explain the peculiar properties of aged porous Si samples and heavily oxidized Si nanoparticles. For isolated dots we show that the presence of Si=O bond results in a strong reduction of the energy gap. For Si nanodots embeddedin SiO2 we show that both the Si–O bonding and the deformation of the cage play an important role.
Oxygen role on the structural and optoelectronic properties of silicon nanodots / M., Luppi; Ossicini, Stefano. - In: PHYSICA STATUS SOLIDI. A, APPLIED RESEARCH. - ISSN 0031-8965. - STAMPA. - 197:1(2003), pp. 251-256. [10.1002/pssa.200306510]
Oxygen role on the structural and optoelectronic properties of silicon nanodots
OSSICINI, Stefano
2003
Abstract
The aim of this work is to elucidate, through density functional calculations, the role of the Si–O interface bonds on the structural, electronic and optical properties of Si nanodots in order to explain the peculiar properties of aged porous Si samples and heavily oxidized Si nanoparticles. For isolated dots we show that the presence of Si=O bond results in a strong reduction of the energy gap. For Si nanodots embeddedin SiO2 we show that both the Si–O bonding and the deformation of the cage play an important role.Pubblicazioni consigliate
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