In this paper we report on a first-principle calculation of the electronic and structural properties of hydrogenated silicon nanocrystals both in the ground- and in an excited-state configuration. The presence of an electron-hole pair created under excitation is taken into account and its effects on both the electronic spectrum and the cluster geometry are pointed out. The interpretation of the results is done within a four-level model, which also allows the explanation of the experimentally observed Stokes shift. Size-related aspects are also analysed and discussed.
Electronic, structural and optical properties of hydrogenated silicon nanocrystals: the role of the excited states / G., Cantele; Degoli, Elena; Luppi, Eleonora; Magri, Rita; D., Ninno; Bisi, Olmes; Ossicini, Stefano; G., Iadonisi. - In: PHYSICA STATUS SOLIDI. C. - ISSN 1610-1642. - STAMPA. - 2:(2005), pp. 3263-3267. ((Intervento presentato al convegno 4th International Conference on Porous Semiconductors - Science and Technology (PSST-2004) tenutosi a Cullera, SPAIN nel MAR 14-19, 2004.
Electronic, structural and optical properties of hydrogenated silicon nanocrystals: the role of the excited states
DEGOLI, Elena;LUPPI, Eleonora;MAGRI, Rita;BISI, Olmes;OSSICINI, Stefano;
2005
Abstract
In this paper we report on a first-principle calculation of the electronic and structural properties of hydrogenated silicon nanocrystals both in the ground- and in an excited-state configuration. The presence of an electron-hole pair created under excitation is taken into account and its effects on both the electronic spectrum and the cluster geometry are pointed out. The interpretation of the results is done within a four-level model, which also allows the explanation of the experimentally observed Stokes shift. Size-related aspects are also analysed and discussed.
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