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

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Physical Review B, Volume 103, issue 12
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 Information: This work has been supported by the Academy of Finland under Project No. 311058 and the Knut and Alice Wallenberg Foundation (2014.0226). T.A.-N. has been supported in part by the academy of Finland QTF CoE Grant No. 312298. We also thank CSC-IT Center Science Ltd. (Finland) and the Swedish National Infrastructure for Computing at PDC and NSC (Sweden) for generous grants of computer time. The authors would also like to thank Prof. Martti Puska for his support. Publisher Copyright: © 2021 American Physical Society. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.
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Hashemi, A, Linderälv, C, Krasheninnikov, A V, Ala-Nissila, T, Erhart, P & Komsa, H P 2021, ' Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations ', Physical Review B, vol. 103, no. 12, 125203 .