Identification of defects at the interface between 3C-SiC quantum dots and a SiO 2 embedding matrix

Márton Vörös, A. Gali, Efthimios Kaxiras, Thomas Frauenheim, Jan M. Knaup

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Due to the favorable band offsets, SiC nanoparticles embedded in silica form a very interesting quantum dot (QD) system. It is possible to produce such QDs in a simple oxidation-carbonization-reoxidation process on Si wafers. This could thus enable production of Si based LED integrated into Si logic devices. However, the luminescence of these QDs, is quenched. This is attributed to defect-mediated recombination of electron-hole pairs, most probably at the SiC/SiO 2 interface. We present tight-binding simulated annealing calculations, in order to construct models of SiC QDs in SiO 2, with the aim of obtaining an overview of the possible defects at the SiC/SiO 2 interface. We identify a number of recurring interface defects which can be attributed to C or Si rich conditions or general lattice mismatch relaxation. Similar to defects have been shown to be electrically active at the SiC/SiO 2 interface in MOS structures. We find evidence for strained Si-Si bonds, which can act as recombination centers in isolated SiC QDs. The defect classes identified in this work can serve as the basis for future, high precision simulations of their electronic structure.

Original languageEnglish
Pages (from-to)360-367
Number of pages8
JournalPhysica Status Solidi (B) Basic Research
Volume249
Issue number2
DOIs
Publication statusPublished - Feb 2012

Fingerprint

embedding
Semiconductor quantum dots
quantum dots
Defects
defects
matrices
Logic devices
Lattice mismatch
carbonization
Carbonization
simulated annealing
Simulated annealing
Silicon Dioxide
Electronic structure
logic
Light emitting diodes
Luminescence
light emitting diodes
Silica
wafers

Keywords

  • Defects
  • DFTB
  • Interfaces
  • Quantum dots
  • SiC

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Identification of defects at the interface between 3C-SiC quantum dots and a SiO 2 embedding matrix. / Vörös, Márton; Gali, A.; Kaxiras, Efthimios; Frauenheim, Thomas; Knaup, Jan M.

In: Physica Status Solidi (B) Basic Research, Vol. 249, No. 2, 02.2012, p. 360-367.

Research output: Contribution to journalArticle

Vörös, Márton ; Gali, A. ; Kaxiras, Efthimios ; Frauenheim, Thomas ; Knaup, Jan M. / Identification of defects at the interface between 3C-SiC quantum dots and a SiO 2 embedding matrix. In: Physica Status Solidi (B) Basic Research. 2012 ; Vol. 249, No. 2. pp. 360-367.
@article{bcb643dfa02c42eead24ed28a75e5a67,
title = "Identification of defects at the interface between 3C-SiC quantum dots and a SiO 2 embedding matrix",
abstract = "Due to the favorable band offsets, SiC nanoparticles embedded in silica form a very interesting quantum dot (QD) system. It is possible to produce such QDs in a simple oxidation-carbonization-reoxidation process on Si wafers. This could thus enable production of Si based LED integrated into Si logic devices. However, the luminescence of these QDs, is quenched. This is attributed to defect-mediated recombination of electron-hole pairs, most probably at the SiC/SiO 2 interface. We present tight-binding simulated annealing calculations, in order to construct models of SiC QDs in SiO 2, with the aim of obtaining an overview of the possible defects at the SiC/SiO 2 interface. We identify a number of recurring interface defects which can be attributed to C or Si rich conditions or general lattice mismatch relaxation. Similar to defects have been shown to be electrically active at the SiC/SiO 2 interface in MOS structures. We find evidence for strained Si-Si bonds, which can act as recombination centers in isolated SiC QDs. The defect classes identified in this work can serve as the basis for future, high precision simulations of their electronic structure.",
keywords = "Defects, DFTB, Interfaces, Quantum dots, SiC",
author = "M{\'a}rton V{\"o}r{\"o}s and A. Gali and Efthimios Kaxiras and Thomas Frauenheim and Knaup, {Jan M.}",
year = "2012",
month = "2",
doi = "10.1002/pssb.201100527",
language = "English",
volume = "249",
pages = "360--367",
journal = "Physica Status Solidi (B): Basic Research",
issn = "0370-1972",
publisher = "Wiley-VCH Verlag",
number = "2",

}

TY - JOUR

T1 - Identification of defects at the interface between 3C-SiC quantum dots and a SiO 2 embedding matrix

AU - Vörös, Márton

AU - Gali, A.

AU - Kaxiras, Efthimios

AU - Frauenheim, Thomas

AU - Knaup, Jan M.

PY - 2012/2

Y1 - 2012/2

N2 - Due to the favorable band offsets, SiC nanoparticles embedded in silica form a very interesting quantum dot (QD) system. It is possible to produce such QDs in a simple oxidation-carbonization-reoxidation process on Si wafers. This could thus enable production of Si based LED integrated into Si logic devices. However, the luminescence of these QDs, is quenched. This is attributed to defect-mediated recombination of electron-hole pairs, most probably at the SiC/SiO 2 interface. We present tight-binding simulated annealing calculations, in order to construct models of SiC QDs in SiO 2, with the aim of obtaining an overview of the possible defects at the SiC/SiO 2 interface. We identify a number of recurring interface defects which can be attributed to C or Si rich conditions or general lattice mismatch relaxation. Similar to defects have been shown to be electrically active at the SiC/SiO 2 interface in MOS structures. We find evidence for strained Si-Si bonds, which can act as recombination centers in isolated SiC QDs. The defect classes identified in this work can serve as the basis for future, high precision simulations of their electronic structure.

AB - Due to the favorable band offsets, SiC nanoparticles embedded in silica form a very interesting quantum dot (QD) system. It is possible to produce such QDs in a simple oxidation-carbonization-reoxidation process on Si wafers. This could thus enable production of Si based LED integrated into Si logic devices. However, the luminescence of these QDs, is quenched. This is attributed to defect-mediated recombination of electron-hole pairs, most probably at the SiC/SiO 2 interface. We present tight-binding simulated annealing calculations, in order to construct models of SiC QDs in SiO 2, with the aim of obtaining an overview of the possible defects at the SiC/SiO 2 interface. We identify a number of recurring interface defects which can be attributed to C or Si rich conditions or general lattice mismatch relaxation. Similar to defects have been shown to be electrically active at the SiC/SiO 2 interface in MOS structures. We find evidence for strained Si-Si bonds, which can act as recombination centers in isolated SiC QDs. The defect classes identified in this work can serve as the basis for future, high precision simulations of their electronic structure.

KW - Defects

KW - DFTB

KW - Interfaces

KW - Quantum dots

KW - SiC

UR - http://www.scopus.com/inward/record.url?scp=84856055851&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84856055851&partnerID=8YFLogxK

U2 - 10.1002/pssb.201100527

DO - 10.1002/pssb.201100527

M3 - Article

AN - SCOPUS:84856055851

VL - 249

SP - 360

EP - 367

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

SN - 0370-1972

IS - 2

ER -