The Electronic Structure of the Cr:ZnS Crystal Modified by Mono- and Bi-Vacancy Defects
| Authors | S.V. Syrotyuk1 , A.Y. Nakonechnyi1, M.K. Hussain2 , Yu.V. Klysko1, O.I. Shpak1 |
| Affiliations |
1Lviv Polytechnic National University, 79013 Lviv, Ukraine 2Department of Electrical Power Techniques Engineering, AL-Hussain University College, 56001 Kerbala, Iraq |
| Е-mail | stepan.v.syrotiuk@lpnu.ua |
| Issue | Volume 17, Year 2025, Number 5 |
| Dates | Received 03 August 2025; revised manuscript received 15 October 2025; published online 30 October 2025 |
| Citation | S.V. Syrotyuk, A.Y. Nakonechnyi, et al., J. Nano- Electron. Phys. 17 No 5, 05003 (2025) |
| DOI | https://doi.org/10.21272/jnep.17(5).05003 |
| PACS Number(s) | 71.15.Mb, 71.20.Nr, 71.27. + a |
| Keywords | Cubic ZnS crystal, Cr impurity, Mono-vacancy, Bi-vacancy, Electronic structure (3) , Magnetic moment. |
| Annotation |
The change in the electronic structure of a wide-gap semiconductor crystal ZnS with a Cr impurity replacing the zinc atom, i.e. Cr:ZnS, is considered. Two models of real crystals are built on the basis of this material. The first model contains a vacancy of a sulfur atom, i.e. VS. The second model contains a bi- vacancy – of sulfur and zinc atoms, i.e. VS, VZn. The study is devoted to establishing changes in the parameters of the electronic structure of the material caused by the influence of vacancies and bivacancies. The electronic structure of both materials was calculated within the frame-work of the full electron density functional (DFT) theory using the hybrid exchange-correlation functional PBE0. The use of the hybrid functional PBE0 is due to the presence of narrow energy bands with large values of the electron density of the 3d states on Cr atoms, for which the usual PBE-GGA functional is inapplicable. Significant differences in the parameters of the electronic energy structure were found for materials with sulfur atom vacancies VS and with bivacancies (VS, VZn). It was established that the material with a monovacancy is a semiconductor for both electron spin polarizations. It was found that the material with a bivacancy is a semimetal. The magnetic moments of both supercells are 4 B. |
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List of References |
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