Electronic Structure of ZnTS Crystals Modified by the Zn-S Swap Disorder
| Authors | S.V. Syrotyuk1 , A.Y. Nakonechnyi1 , M.K. Hussain2 , S.O. Yuriev1 |
| 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 18, Year 2026, Number 1 |
| Dates | Received 22 August 2025; revised manuscript received 14 February 2026; published online 25 February 2026 |
| Citation | S.V. Syrotyuk, A.Y. Nakonechnyi, et al., J. Nano- Electron. Phys. 18 No 1, 01003 (2026) |
| DOI | https://doi.org/10.21272/jnep.18(1).01003 |
| PACS Number(s) | 71.15.Mb, 71.20.Nr, 71.27. + a |
| Keywords | Cubic ZnS crystal, TM impurity, Swap disorder, Electronic structure (3) , Magnetic moment. |
| Annotation |
This work is devoted to the study of changes in the electronic structure of ZnS crystals in the simultaneous presence of two types of defects. The first of them is an impurity of a transition 3d element - Mn or Fe. These impurities replace the Zn atom in the crystal. The second type of structural defects in the crystal is the mutual exchange of positions of Zn and S atoms, i.e. Zn-S swap disorder. The partial densities of states reveal significant differences in the 3d electron densities of Mn and Fe atoms. This results in significant differences in the magnetic moments of the ZnMnS and ZnFeS supercells. If the typical values of the magnetic moments of ZnMnS and ZnFeS supercells are 5 and 4B, respectively, then their values in the same materials with the introduced Zn-S swap disorder are 3.1 and 2.3B, respectively. The electronic structure of both materials was calculated within the framework of the full electron density functional (DFT) theory using the hybrid exchange-correlation functional PBE0. |
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List of References |
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