https://doi.org/10.1140/epjp/s13360-022-03237-x
Regular Article
Temperature-induced charge transfer in Fe-doped ZnSe single crystal: mechanism and features
1
O. O. Galkin Donetsk Institute for Physics and Engineering, NAS of Ukraine, 03028, Kiev, Ukraine
2
O. Ya. Usikov Institute for Radiophysics and Electronics, NAS of Ukraine, 61085, Kharkiv, Ukraine
3
Institute for Single Crystals, NAS of Ukraine, 61072, Kharkiv, Ukraine
4
Institute of Physics of the CAS, 182 00, Prague, Czech Republic
5
Faculty of Physics, Taras Shevchenko National University of Kyiv, 01601, Kiev, Ukraine
6
V. Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, 03028, Kiev, Ukraine
Received:
5
May
2022
Accepted:
26
August
2022
Published online:
7
September
2022
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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