Simulation of Electron and Hole States in Si Nanocrystals in a SiO2 Matrix: Choice of Parameters of the Empirical Tight-Binding Method
- Authors: Belolipetskiy A.V.1, Nestoklon M.O.1, Yassievich I.N.1
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Affiliations:
- Ioffe Institute
- Issue: Vol 52, No 10 (2018)
- Pages: 1264-1268
- Section: Microcrystalline, Nanocrystalline, Porous, and Composite Semiconductors
- URL: https://journals.rcsi.science/1063-7826/article/view/204132
- DOI: https://doi.org/10.1134/S1063782618100020
- ID: 204132
Cite item
Abstract
The problem of the optimal choice of parameters of the empirical tight-binding method to simulate the quantum-confined levels of Si nanocrystals embedded into an amorphous SiO2 matrix is studied. To account for tunneling from nanocrystals to SiO2, the amorphous matrix is considered as a virtual crystal with a band structure similar to that of SiO2 β-cristobalite and with a lattice constant matched to the lattice constant of bulk Si. The electron density distributions in k space for electrons and holes quantum-confined in a Si nanocrystal in SiO2 are calculated in a wide energy region, which provides a means to see clearly the possibility of the existence of efficient direct optical transitions for hot electrons at the upper quantum-confined levels.
About the authors
A. V. Belolipetskiy
Ioffe Institute
Author for correspondence.
Email: a_belolipetskiy@mail.ru
Russian Federation, St. Petersburg, 194021
M. O. Nestoklon
Ioffe Institute
Email: a_belolipetskiy@mail.ru
Russian Federation, St. Petersburg, 194021
I. N. Yassievich
Ioffe Institute
Email: a_belolipetskiy@mail.ru
Russian Federation, St. Petersburg, 194021