The effect of Cr impurity and Zn vacancy on electronic and magnetic properties of ZnSe crystal

Authors

  • S.V. Syrotyuk Lviv Polytechnic National University
  • Moaid K. Hussain Al-Hussain University College

DOI:

https://doi.org/10.15330/pcss.22.3.529-534

Keywords:

A2B6, Energy Spectrum, DOS, Strongly Correlated Electrons, Hybrid Functional

Abstract

The spin-polarized electronic energy spectra of the ZnCrSe crystal were obtained based on calculations for a supercell containing 64 atoms. First, calculation is performed with an impurity of Cr atom, replacing the Zn atom. In the second variant, the Cr impurity and the vacancy at the Zn atom site are considered simultaneously. The results obtained in the first variant are as follows. It was found that the presence of the Cr atom leads to significant changes in the electronic energy bands, showing a large difference for different spin moments. The density curves of electronic states with opposite spins show an asymmetry, the consequence of which is the existence of a nonzero magnetic moment of the supercell. It was found that in the ZnCrSe crystal electronic 3d states with spin up are present at the Fermi level, i.e. the material is a metal. For spin-down states, the material is a semiconductor in which the Fermi level is inside the band gap. The value of the direct interband gap for electronic states with spin up is equal to 1.56 eV, and the magnetic moment of the supercell is 4.00 . The results obtained by the second variant of the calculation show a significant effect of the vacancy on the zinc site on the electronic structure of the ZnCrSe crystal. The Fermi level now intersects the dispersion curves of the upper part of the valence band for both spin orientations. The magnetic moment of the supercell is 2.74 .

References

S.B. Mirov, V.V. Fedorov, D.V. Martyshkin, I.S. Moskalev, et al., Proc. SPIE 9744, Optical Components and Materials XIII, 97440A, 24 February 2016. (SPIE OPTO, San Francisco, California, United States, 2016); https://doi.org/10.1117/12.2212822.

Shenyu Dai, Guoying Feng, Yuqin Zhang, Lijuan Deng, Hong Zhang, Shouhuan Zhou, Results in Physics 8, 628 (2018); https://doi.org/10.1016/j.rinp.2017.12.075.

K. Karki, Sh. Yu, V. Fedorov, D. Martyshkin, Sh. Subedi, Y. Wu, S. Mirov, Opt. Mater. Express 10, 3417 (2020); https://doi.org/10.1364/OME.410941.

N.B. Singh, Ching-Hua Su, Fow-Sen Choa, Bradley Arnold, Puneet Gill, Charmain Su, Ian Emge, Rachit Sood, Crystals 10, 551 (2020); https://doi.org/10.3390/cryst10070551.

V. Fedorov, T. Carlson, S. Mirov, Opt. Mater. Express 9, 2340 (2019); https://doi.org/10.1364/OME.9.002340.

J.R. Sparks, S.C. Aro, R. He, M.L. Goetz et al., Opt. Mater. Express 10, 1843 (2020); https://doi.org/10.1364/OME.397123.

Y. Zhang, Current Applied Physics, 16, 501 (2016); https://doi.org/10.1016/j.cap.2016.01.013.

R.Yu. Petrus, H.A. Ilchuk, V.M. Sklyarchuk, A.I. Kashuba, I.V. Semkiv, E.O. Zmiiovska, J. Nano- Electron. Phys. 10, 06042 (2018); https://doi.org/10.21272/jnep.10(6).06042.

S.V. Syrotyuk, O.P. Malyk, J. Nano- Electron. Phys., 11, 01009 (2019); https://doi.org/10.21272/jnep.11(1).01009.

H. Zaari, M. Boujnah, A. El Hachimi, A. Benyoussef, A. El Kenz, Opt. Quant. Electron., 46, 75 (2014); https://doi.org/10.1007/s11082-013-9708-y.

X. Gonze et al., Comput. Phys. Comm. 205,106 (2016); https://doi.org/10.1016/j.cpc.2016.04.003.

P.E. Blöchl, Phys. Rev. B 50, 17953 (1994); https://doi.org/10.1103/PhysRevB.50.17953.

J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Letters 77, 3865 (1996); https://doi.org/10.1103/PhysRevLett. 77.3865.

M. Ernzerhof, G.E. Scuseria, J. Chem. Phys. 110, 5029 (1999); https://doi.org/10.1063/1.478401.

Published

2021-09-07

How to Cite

Syrotyuk, S., & Hussain, M. K. . (2021). The effect of Cr impurity and Zn vacancy on electronic and magnetic properties of ZnSe crystal . Physics and Chemistry of Solid State, 22(3), 529–534. https://doi.org/10.15330/pcss.22.3.529-534

Issue

Section

Scientific articles (Physics)