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

Research output: Contribution to journalArticleScientificpeer-review

5 Citations (Scopus)
71 Downloads (Pure)

Abstract

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.

Original languageEnglish
Article number125203
Number of pages9
JournalPhysical Review B
Volume103
Issue number12
DOIs
Publication statusPublished - 29 Mar 2021
MoE publication typeA1 Journal article-refereed

Fingerprint

Dive into the research topics of 'Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations'. Together they form a unique fingerprint.

Cite this