Theoretical approach to embed nanocrystallites into a bulk crystalline matrix and the embedding influence on the electronic band structure and optical properties of the resulting heterostructures

Semyon A. Balagan, Vladimir U. Nazarov, Alexander V. Shevlyagin, Dmitrii L. Goroshko, Nikolay G. Galkin

Research output: Contribution to journalArticlepeer-review

Abstract

We develop an approach and present results of the combined molecular dynamics and density functional theory calculations of the structural and optical properties of the nanometer-sized crystallites embedded in a bulk crystalline matrix. The method is designed and implemented for both compatible and incompatible lattices of the nanocrystallite (NC) and the host matrix, when determining the NC optimal orientation relative to the matrix constitutes a challenging problem. We suggest and substantiate an expression for the cost function of the search algorithm, which is the energy per supercell generalized for varying number of atoms in the latter. The epitaxial relationships at the Si/NC interfaces and the optical properties are obtained and found to be in a reasonable agreement with experimental data. Dielectric functions show significant sensitivity to the NC's orientation relative to the matrix at energies below 0.5 eV.

Original languageAmerican English
Article number245301
JournalJournal of Physics Condensed Matter
Volume30
Issue number24
DOIs
StatePublished - 22 May 2018
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2018 IOP Publishing Ltd.

Keywords

  • DFT
  • embedding
  • molecular dynamics
  • nano-crystals

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