PAPER_4H_SiC_defects_vibrations.pdf (7.37 MB)
Download file

Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations

Download (7.37 MB)
journal contribution
posted on 08.10.2021, 14:46 by Arsalan Hashemi, Christopher Linderälv, Arkady V Krasheninnikov, Tapio Ala-NissilaTapio Ala-Nissila, Paul Erhart, Hannu-Pekka Komsa
Silicon carbide with optically and magnetically active point defects offers unique opportunities for quantum technology applications. Since interaction with these defects commonly happens through optical excitation and deexcitation, a complete understanding of their light-matter interaction in general and optical signatures in particular is crucial. Here, we employ quantum mechanical density functional theory calculations to investigate the photoluminescence line shapes of selected, experimentally observed color centers (including single vacancies, double vacancies, and vacancy-impurity pairs) in 4H-SiC. The analysis of zero-phonon lines as well as Huang-Rhys and Debye-Waller factors is accompanied by a detailed study of the underlying lattice vibrations. We show that the defect line shapes are governed by strong coupling to bulk phonons at lower energies and localized vibrational modes at higher energies. Generally, good agreement with the available experimental data is obtained, and thus we expect our theoretical work to be beneficial for the identification of defect signatures in the photoluminescence spectra and thereby advance the research in quantum photonics and quantum information processing.

Funding

Academy of Finland under Project No. 311058

Knut and Alice Wallenberg Foundation (2014.0226)

Academy of Finland QTF CoE Grant No. 312298

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Physical Review B

Volume

103

Issue

12

Publisher

American Physical Society (APS)

Version

AM (Accepted Manuscript)

Rights holder

© American Physical Society

Publisher statement

This paper was accepted for publication in the journal Physical Review B and the definitive published version is available at https://doi.org/10.1103/physrevb.103.125203.

Acceptance date

15/03/2021

Publication date

2021-03-29

Copyright date

2021

ISSN

2469-9950

eISSN

2469-9969

Language

en

Depositor

Prof Tapio Ala-Nissila. Deposit date: 7 October 2021

Article number

125203