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Title: Simulation of Electron and Hole States in Si Nanocrystals in a SiO{sub 2} Matrix: Choice of Parameters of the Empirical Tight-Binding Method

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 SiO{sub 2} matrix is studied. To account for tunneling from nanocrystals to SiO{sub 2}, the amorphous matrix is considered as a virtual crystal with a band structure similar to that of SiO{sub 2} 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 SiO{sub 2} 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.

Authors:
; ;  [1]
  1. Ioffe Institute (Russian Federation)
Publication Date:
OSTI Identifier:
22749776
Resource Type:
Journal Article
Journal Name:
Semiconductors
Additional Journal Information:
Journal Volume: 52; Journal Issue: 10; Other Information: Copyright (c) 2018 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7826
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ELECTRON DENSITY; LATTICE PARAMETERS; MATRICES; NANOSTRUCTURES; SILICA; SILICON OXIDES; SIMULATION; TUNNEL EFFECT

Citation Formats

Belolipetskiy, A. V., E-mail: a-belolipetskiy@mail.ru, Nestoklon, M. O., and Yassievich, I. N. Simulation of Electron and Hole States in Si Nanocrystals in a SiO{sub 2} Matrix: Choice of Parameters of the Empirical Tight-Binding Method. United States: N. p., 2018. Web. doi:10.1134/S1063782618100020.
Belolipetskiy, A. V., E-mail: a-belolipetskiy@mail.ru, Nestoklon, M. O., & Yassievich, I. N. Simulation of Electron and Hole States in Si Nanocrystals in a SiO{sub 2} Matrix: Choice of Parameters of the Empirical Tight-Binding Method. United States. doi:10.1134/S1063782618100020.
Belolipetskiy, A. V., E-mail: a-belolipetskiy@mail.ru, Nestoklon, M. O., and Yassievich, I. N. Mon . "Simulation of Electron and Hole States in Si Nanocrystals in a SiO{sub 2} Matrix: Choice of Parameters of the Empirical Tight-Binding Method". United States. doi:10.1134/S1063782618100020.
@article{osti_22749776,
title = {Simulation of Electron and Hole States in Si Nanocrystals in a SiO{sub 2} Matrix: Choice of Parameters of the Empirical Tight-Binding Method},
author = {Belolipetskiy, A. V., E-mail: a-belolipetskiy@mail.ru and Nestoklon, M. O. and Yassievich, I. N.},
abstractNote = {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 SiO{sub 2} matrix is studied. To account for tunneling from nanocrystals to SiO{sub 2}, the amorphous matrix is considered as a virtual crystal with a band structure similar to that of SiO{sub 2} 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 SiO{sub 2} 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.},
doi = {10.1134/S1063782618100020},
journal = {Semiconductors},
issn = {1063-7826},
number = 10,
volume = 52,
place = {United States},
year = {2018},
month = {10}
}