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First principles predictions of magneto-optical data for semiconductor point defect identification: the case of divacancy defects in 4H-SiC
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, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Hungarian Acad Sci, Hungary.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-5571-0814
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
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2018 (English)In: New Journal of Physics, ISSN 1367-2630, E-ISSN 1367-2630, Vol. 20, article id 023035Article in journal (Refereed) Published
Abstract [en]

Study and design of magneto-optically active single point defects in semiconductors are rapidly growing fields due to their potential in quantum bit (qubit) and single photon emitter applications. Detailed understanding of the properties of candidate defects is essential for these applications, and requires the identification of the defects microscopic configuration and electronic structure. In multicomponent semiconductors point defects often exhibit several non-equivalent configurations of similar but different characteristics. The most relevant example of such point defect is the divacancy in silicon carbide, where some of the non-equivalent configurations implement room temperature qubits. Here, we identify four different configurations of the divacancy in 4H-SiC via the comparison of experimental measurements and results of first-principle calculations. In order to accomplish this challenging task, we carry out an exhaustive numerical accuracy investigation of zero-phonon line and hyperfine coupling parameter calculations. Based on these results, we discuss the possibility of systematic quantum bit search.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2018. Vol. 20, article id 023035
Keywords [en]
point defects; zero-phonon line; hyperfine field; DFT; convergence; SiC
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-145768DOI: 10.1088/1367-2630/aaa752ISI: 000425349000003OAI: oai:DiVA.org:liu-145768DiVA, id: diva2:1192479
Note

Funding Agencies|Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; Swedish e-Science Centre (SeRC); Centre in Nano science and Nanotechnology (CeNano); Knut&Alice Wallenberg Foundation New States of Matter (COTXS); Swedish Research Council (VR) [2015-04391, 2016-04810, 2016-04068]; Linkoping University [LiU-2015-00017-60]; Swedish National Infrastructure for Computing Grants [SNIC 001/12-275, SNIC 2013/1-331, SNIC 2016/1-528]; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005, K2-2017-080]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; National Research Development and Innovation Office of Hungary within the Quantum Technology National Excellence Program [2017-1.2.1-NKP-2017-00001]

Available from: 2018-03-22 Created: 2018-03-22 Last updated: 2018-04-13

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