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Identification of Si-vacancy related room-temperature qubits in 4H silicon carbide
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Hungarian Academic Science, Hungary.ORCID iD: 0000-0003-0111-5101
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-5349-3318
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
National Institute Quantum and Radiol Science and Technology, Japan.
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2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 16, article id 161114Article in journal (Refereed) Published
Abstract [en]

The identification of a microscopic configuration of point defects acting as quantum bits is a key step in the advance of quantum information processing and sensing. Among the numerous candidates, silicon-vacancy related centers in silicon carbide (SiC) have shown remarkable properties owing to their particular spin-3/2 ground and excited states. Although, these centers were observed decades ago, two competing models, the isolated negatively charged silicon vacancy and the complex of negatively charged silicon vacancy and neutral carbon vacancy [Phys. Rev. Lett. 115, 247602 (2015)], are still argued as an origin. By means of high-precision first-principles calculations and high-resolution electron spin resonance measurements, we here unambiguously identify the Si-vacancy related qubits in hexagonal SiC as isolated negatively charged silicon vacancies. Moreover, we identify the Si-vacancy qubit configurations that provide room-temperature optical readout.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 96, no 16, article id 161114
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Identifiers
URN: urn:nbn:se:liu:diva-142978DOI: 10.1103/PhysRevB.96.161114ISI: 000413848300001OAI: oai:DiVA.org:liu-142978DiVA, id: diva2:1156554
Note

Funding Agencies|Knut & Alice Wallenberg Foundation project Strong Field Physics and New States of Matter; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Swedish Research Council [VR 2016-04068]; Carl-Trygger Stiftelse for Vetenskaplig Forskning [CTS 15:339]; JSPS KAKENHI [A 17H01056]; Hungarian NKFIH Grant [NVKP_16-1-2016-0152958]

Available from: 2017-11-13 Created: 2017-11-13 Last updated: 2024-01-10Bibliographically approved
In thesis
1. Color Centers in Semiconductors for Quantum Applications: A High-Throughput Search of Point Defects in SiC
Open this publication in new window or tab >>Color Centers in Semiconductors for Quantum Applications: A High-Throughput Search of Point Defects in SiC
2021 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Point defects in semiconductors have been and will continue to be relevant for applications. Shallow defects realize transistors, which power the modern age of information, and in the not-too-distant future, deep-level defects could provide the foundation for a revolution in quantum information processing. Deep-level defects (in particular color centers) are also of interest for other applications such as a single photon emitter, especially one that emits at 1550 nm, which is the optimal frequency for long-range communication via fiber optics.

First-principle calculations can predict the energies and optical properties of point defects. I performed extensive convergence tests for magneto-optical properties, such as zero phonon lines, hyperfine coupling parameters, and zero-field splitting for the four different configurations of the divacancy in 4H-SiC. Comparing the converged results with experimental measurements, a clear identification of the different configurations was made. With this approach, I also identified all configurations for the silicon vacancy in 4H-SiC as well as the divacancy and silicon vacancy in 6H-SiC. The same method was further used to identify two additional configurations belonging to the divacancy present in a 3C stacking fault inclusion in 4H-SiC. I extended the calculated properties to include the transition dipole moment which provides the polarization, intensity, and lifetime of the zero phonon lines. When calculating the transition dipole moment, I show that it is crucial to include the self-consistent change of the electronic orbitals in the excited state due to the geometry relaxation. I tested the method on the divacancy in 4H-SiC, further strengthening the previous identification and providing accurate photoluminescence intensities and lifetimes.

Finding stable point defects with the right properties for a given application is a challenging task. Due to the vast number of possible point defects present in bulk semiconductor materials, I designed and implemented a collection of automatic workflows to systematically investigate any point defects. This collection is called ADAQ (Automatic Defect Analysis and Qualification) and automates every step of the theoretical process, from creating defects to predicting their properties. Using ADAQ, I screened about 8000 intrinsic point defect clusters in 4H-SiC. This thesis presents an overview of the formation energy and the most relevant optical properties for these single and double point defects. These results show great promise for finding new color centers suitable for various quantum applications.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2021. p. 72
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 2112
Keywords
point defects, color centers, high-throughput, photoluminescence, zero phonon line, SiC
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-173108 (URN)10.3384/diss.diva-173108 (DOI)9789179297305 (ISBN)
Public defence
2021-03-12, Online through Zoom (contact therese.dannetun@liu.se), 13:45 (English)
Opponent
Supervisors
Funder
Knut and Alice Wallenberg Foundation, 2018.0071Swedish e‐Science Research CenterSwedish National Infrastructure for Computing (SNIC)
Available from: 2021-02-08 Created: 2021-02-08 Last updated: 2021-08-04Bibliographically approved

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Davidsson, JoelNguyen, Tien SonAbrikosov, Igor

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