Abstract
We have collected the EPR spectra for Fe ions of zinc selenide single crystals in the temperature range from 5 to 300 K. The samples under test were grown by the Bridgman method and had a homogeneous structure of the ZnSe:Fe solid solution. Temperature-induced charge transfer from Fe3+ into Fe2+ on cooling is detected. The EPR spectrum formation mechanism is studied using a complex theoretical approach that combines the semi-empirical Modified Crystal Field Theory and structure optimizations using the DFT-based band-periodic plane-wave pseudopotential method. A theoretical model of the EPR spectrum formation due to two alternative paramagnetic sub-systems related to Fe2+ and Fe3+ ions is developed. The manifestation of structural defects occurring in the doping process in the EPR spectrum formation is analyzed.
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Acknowledgements
The work of Prof. N. Klyui was supported by the National Long-term Project No WQ20142200205 (Recruitment Program of Global Experts, PRC). The EPR measurements were taken within the SAFMAT infrastructure at FZU CAS. This research was supported by the Czech Science Foundation (GACR), Project No. 20-21069S. We acknowledge the Operational Program Research, Development and Education financed by European Structural and Investment Funds and the Czech Ministry of Education, Youth and Sports Project SOLID21 CZ.02.1.01/0.0/0.0/16_019/0000760. The authors are grateful to D. Savchenko for comments and discussion of the article.
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Lamonova, K., Orel, S., Pashkevich, Y. et al. Temperature-induced charge transfer in Fe-doped ZnSe single crystal: mechanism and features. Eur. Phys. J. Plus 137, 1018 (2022). https://doi.org/10.1140/epjp/s13360-022-03237-x
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DOI: https://doi.org/10.1140/epjp/s13360-022-03237-x