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

Hashemi, Arsalan; Linderälv, Christopher; Krasheninnikov, Arkady V.; Ala-Nissilä, Tapio; Erhart, Paul; Komsa, Hannu Pekka

doi:10.1103/physrevb.103.125203

Cited by 21 publications

(26 citation statements)

References 70 publications

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“…Si have recently been investigated in Ref. 43 reporting similar results to those shown in this paper, however here we provide higher-resolution spectra in Fig. 4 exhibiting more refined details.…”

Section: Configsupporting

confidence: 80%

Photoluminescence lineshapes and charge state control of divacancy qubits in silicon carbide

Csóré¹,

Ivanov²,

Son³

et al. 2021

Preprint

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Divacancy in its neutral charge state (V C V 0 Si ) in 4H silicon carbide (SiC) is a leading quantum bit (qubit) contender. Owing to the lattice structure of 4H SiC four different V C V Si configurations can be formed. Ground and optical excited states of V C V 0 Si exhibit S=1 spintriplet state and the corresponding transition energies are around ≈ 1.1 eV falling in the near-infrared wavelength region. Recently, photoluminescence (PL) quenching has been experimentally observed for all V C V Si configurations in 4H SiC, i.e. the corresponding zero-phonon lines (ZPLs) appear only at higher-than-ZPL photoexcitation energies (threshold energies). It has been shown that V C V 0 Si is converted to V C V − Si upon photoexcitation below the correspoding excitation threshold energies at cryogenic temperature, i.e. V C V − Si is the so-called dark state. In this study we demonstrate that the threshold energy for reinozation is temperature dependent. We further carry out density functional theory (DFT) calculations in order to investigate the temperature dependent reionization spectrum, i.e. the spectrum of the V C V − Si → V C V 0 Si process and found that simultaneous reionization and qubit manipulation can be carried out at around room temperature (≈300 K) by using the usually applied excitation wavelength. We also investigate the PL lineshape of V C V 0 Si by using the Huang-Rhys theory.

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Section: Configsupporting

confidence: 80%

Photoluminescence lineshapes and charge state control of divacancy qubits in silicon carbide

Csóré¹,

Ivanov²,

Son³

et al. 2021

Preprint

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show abstract

“…However, it is important to note that the energy separation between neighboring peaks is around 1.5 meV, which is considerably smaller than the lowest phonon energy observable in 4H-SiC by PL or Raman spectroscopy, with TA = 36 meV [58] and FTA = 24 meV [59] (TA denotes transverse acoustic and FTA zone-folded transverse acoustic phonon modes). Furthermore, recent theoretical studies reinforce this observation, estimating the closest local vibrational modes to the V1 and V2 zero-phonon lines at approximately 30-35 meV [14,33]. In other words, despite the fact that HR modeling nicely captures the periodicity and shape of the L-line spectrum, phonon replicas alone cannot explain the appearance of the L-lines.…”

Section: B Dynamic Jahn-teller Effectmentioning

confidence: 89%

“…For instance, a recent theoretical work evaluated the closest local vibrational mode at approximately 36 meV away from the V2 ZPL [33], while the calculations of Ref. [14] corroborated that the PSBs are separated from the V1, V1 ′ , V2 and V2 ′ ZPLs by at least 30 meV. Furthermore, the V1 ′ and V2 ′ excited states were predicted to be polaronic as opposed to electronic [12], due to strong coupling of the localized electron states to lattice vibrations.…”

Section: Introductionmentioning

confidence: 88%

“…V1 and V1 ′ have been attributed to different excited states of V − Si at a hexagonal (h) lattice site, while V2 arises from the pseudo-cubic V − Si (k) [11]. Emission related to the second excited state of V − Si (k), V2 ′ , has been theorized [12][13][14] but not detected. Although the V Si is a high-fidelity SPE with a relatively large portion of the emitted light being channeled into the ZPL (Debye-Waller factor ∼8-9 %) [12,[15][16][17] compared to, e.g., the nitrogen-vacancy (NV) center in diamond, it is vital to understand the influence of environmental ef- * bathen@aps.ee.ethz.ch fects on the V Si emission spectrum.…”

Section: Introductionmentioning

confidence: 99%

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Resolving Jahn-Teller induced vibronic fine structure of silicon vacancy quantum emission in silicon carbide

Bathen

Galeckas²,

Karsthof³

et al. 2021

Phys. Rev. B

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Point defects in semiconductors are promising single-photon emitters (SPEs) for quantum computing, communication and sensing applications. However, factors such as emission brightness, purity and indistinguishability are limited by interactions between localized defect states and the surrounding environment. Therefore, it is important to map the full emission spectrum from each SPE, to understand the complex interplay between the different defect configurations, their surroundings and external perturbations. Herein, we investigate a family of regularly spaced sharp luminescence peaks appearing in the near-infrared portion of photoluminescence (PL) spectra from n-type 4H-SiC samples after irradiation. This periodic emitter family, labeled the L-lines, is only observed when the zero-phonon line signatures of the negatively charged Si vacancy (so-called V-lines) are present. The L-lines appear with 1.45 meV and 1.59 meV energy spacing after H and He irradiation and increase linearly in intensity with fluence -reminiscent of the intrinsic defect trend. Furthermore, we monitor the dependence of the L-line emission energy and intensity on heat treatments, electric field strength and PL collection temperature, discussing these data in the context of the L-lines. Based on the strong similarity between the irradiation, electric field and thermal responses of the L-and V-lines, the L-lines are attributed to the Si vacancy in 4H-SiC. The regular and periodic appearance of the L-lines provides strong arguments for a vibronic origin explaining the oscillatory multi-peak spectrum. To account for the small energy separation of the L-lines, we propose a model based on rotations of distortion surrounding the Si vacancy driven by a dynamic Jahn-Teller effect.

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“…The 4H-SiC structure has been shown to have several defects and PL peaks in the band gap. The PL spectra in 4H-SiC originate from a combination of phonon-instigated electronic transitions caused by defects in SiC [9][10][11]. This observation of luminescence quenching is not evidence of electronic doping [12,13].…”

Section: Introductionmentioning

confidence: 86%

Defect-Induced Luminescence Quenching of 4H-SiC Single Crystal Grown by PVT Method through a Control of Incorporated Impurity Concentration

2022

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The structural defect effect of impurities on silicon carbide (SiC) was studied to determine the luminescence properties with temperature-dependent photoluminescence (PL) measurements. Single 4H-SiC crystals were fabricated using three different 3C-SiC starting materials and the physical vapor transport method at a high temperature and 100 Pa in an argon atmosphere. The correlation between the impurity levels and the optical and fluorescent properties was confirmed using Raman spectroscopy, X-ray diffraction, inductively coupled plasma atomic emission spectroscopy (ICP-OES), UV-Vis-NIR spectrophotometry, and PL measurements. The PL intensity was observed in all three single 4H-SiC crystals, with the highest intensities at low temperatures. Two prominent PL emission peaks at 420 and 580 nm were observed at temperatures below 50 K. These emission peaks originated from the impurity concentration due to the incorporation of N, Al, and B in the single 4H-SiC crystals and were supported by ICP-OES. The emission peaks at 420 and 580 nm occurred due to donor–acceptor-pair recombination through the incorporated concentrations of nitrogen, boron, and aluminum in the single 4H-SiC crystals. The results of the present work provide evidence based on the low-temperature PL that the mechanism of PL emission in single 4H-SiC crystals is mainly related to the transitions due to defect concentration.

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

Cited by 21 publications

References 70 publications

Photoluminescence lineshapes and charge state control of divacancy qubits in silicon carbide

Photoluminescence lineshapes and charge state control of divacancy qubits in silicon carbide

Resolving Jahn-Teller induced vibronic fine structure of silicon vacancy quantum emission in silicon carbide

Defect-Induced Luminescence Quenching of 4H-SiC Single Crystal Grown by PVT Method through a Control of Incorporated Impurity Concentration

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