Color Centers in BaFBr Crystals: Experimental Study and Theoretical Modeling

Inerbaev, Talgat; Akilbekov, Abdirash; Kenbayev, Daurzhan; Dauletbekova, Alma; Shalaev, Alexey; Polisadova, Elena; Konuhova, Marina; Piskunov, Sergei; Popov, Anatoli I.

doi:10.3390/ma17133340

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Color Centers in BaFBr Crystals: Experimental Study and Theoretical Modeling

by

Talgat Inerbaev

^1,2

,

Abdirash Akilbekov

¹

,

Daurzhan Kenbayev

¹,

Alma Dauletbekova

¹,

Alexey Shalaev

³

,

Elena Polisadova

⁴,

Marina Konuhova

⁵,

Sergei Piskunov

^5,* and

Anatoli I. Popov

^1,5,*

¹

Department of Technical Physics, L.N. Gumilyov Eurasian National University, Satpayev Str. 2, Astana 010008, Kazakhstan

²

Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Science, 119991 Moscow, Russia

³

Vinogradov Institute of Geochemistry SB RAS, Favorskii Str. 1a, 664033 Irkutsk, Russia

⁴

School of Advanced Manufacturing Technologies, National Tomsk Polytechnic University, 634050 Tomsk, Russia

⁵

Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga, Latvia

^*

Authors to whom correspondence should be addressed.

Materials 2024, 17(13), 3340; https://doi.org/10.3390/ma17133340

Submission received: 25 April 2024 / Revised: 25 June 2024 / Accepted: 1 July 2024 / Published: 5 July 2024

(This article belongs to the Section Optical and Photonic Materials)

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Abstract

This study presents theoretical and experimental investigations into the electron and hole color centers in BaFBr crystals, characterizing their electronic and optical properties. Stoichiometric BaFBr crystals grown by the Steber method were used in the experiments. Radiation defects in BaFBr crystals were created by irradiation with 147 MeV ⁸⁴Kr ions with up to fluences of 10¹⁰–10¹⁴ ions/cm². The formation of electron color centers (F(F⁻), F₂(F⁻), F₂(Br⁻)) and hole aggregates was experimentally established by optical absorption spectroscopy. Performed measurements are compared with theoretical calculations. It allows us to determine the electron transition mechanisms and investigate the processes involved in photoluminescence emission in Eu-doped BaFBr materials to enhance the understanding of the fundamental electronic structure and properties of electron and hole color centers formed in BaFBr crystals.

Keywords: single crystal BaFBr; swift heavy ions; optical absorption; color centers; density functional theory (DFT); VASP

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MDPI and ACS Style

Inerbaev, T.; Akilbekov, A.; Kenbayev, D.; Dauletbekova, A.; Shalaev, A.; Polisadova, E.; Konuhova, M.; Piskunov, S.; Popov, A.I. Color Centers in BaFBr Crystals: Experimental Study and Theoretical Modeling. Materials 2024, 17, 3340. https://doi.org/10.3390/ma17133340

AMA Style

Inerbaev T, Akilbekov A, Kenbayev D, Dauletbekova A, Shalaev A, Polisadova E, Konuhova M, Piskunov S, Popov AI. Color Centers in BaFBr Crystals: Experimental Study and Theoretical Modeling. Materials. 2024; 17(13):3340. https://doi.org/10.3390/ma17133340

Chicago/Turabian Style

Inerbaev, Talgat, Abdirash Akilbekov, Daurzhan Kenbayev, Alma Dauletbekova, Alexey Shalaev, Elena Polisadova, Marina Konuhova, Sergei Piskunov, and Anatoli I. Popov. 2024. "Color Centers in BaFBr Crystals: Experimental Study and Theoretical Modeling" Materials 17, no. 13: 3340. https://doi.org/10.3390/ma17133340

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

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Color Centers in BaFBr Crystals: Experimental Study and Theoretical Modeling

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