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Abstract

The electronic properties of hydrogenated, spherical, Si/Ge and Ge/Si core-shell nanocrystals with a diameter ranging from 1.8 to 4.0 nm are studied within Density Functional Theory. Effects induced by quantum confinement and strain on the near-band-edge states localization, as well as the band-offset properties between Si and Ge regions, are investigated in detail. On the one hand, we prove that Si(core)/Ge(shell) nanocrystals always show a type II band-offset alignment, with the HOMO mainly localized on the Ge shell region and the LUMO mainly localized on the Si core region. On the other hand, our results point out that a type II offset cannot be observed in small (diameter less than 3 nm) Ge(core)/Si(shell) nanocrystals. In these systems, quantum confinement and strain drive the near-band-edge states to be mainly localized on Ge atoms inducing a type I alignment. In larger Ge(core)/Si(shell) nanocrystals, instead, the formation of a type II offset can be engineered by playing with both core and shell thickness. The conditions that favor the transition from a type I to a type II alignment for Ge(core)/Si(shell) nanocrystals are discussed in detail.

Details

1009240
Identifier / keyword
Title
Interplay of quantum confinement and strain effects in type I to type II transition in Ge/Si core-shell nanocrystals
Publication title
arXiv.org; Ithaca
Publication year
2022
Publication date
Jun 22, 2022
Section
Condensed Matter
Publisher
Cornell University Library, arXiv.org
Source
arXiv.org
Place of publication
Ithaca
Country of publication
United States
University/institution
Cornell University Library arXiv.org
e-ISSN
2331-8422
Source type
Working Paper
Language of publication
English
Document type
Working Paper
Publication history
 
 
Online publication date
2022-06-23
Milestone dates
2022-06-22 (Submission v1)
Publication history
 
 
   First posting date
23 Jun 2022
ProQuest document ID
2679947106
Document URL
https://www.proquest.com/working-papers/interplay-quantum-confinement-strain-effects-type/docview/2679947106/se-2?accountid=208611
Full text outside of ProQuest
Copyright
© 2022. This work is published under http://arxiv.org/licenses/nonexclusive-distrib/1.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.
Last updated
2022-06-24
Database
ProQuest One Academic