SPIN STATES AND BREAKDOWN ENERGY OF ZnO DOPED WITH Fe³⁺: A SPIN-POLARIZED DFT+U STUDY
Keywords:
ZnO, Fe³⁺ doping, spin stateAbstract
In this paper, the spin states and band gap energy changes resulting from substitutional doping of Fe³⁺ ions in the wurtzite ZnO crystal lattice were studied using the spin-polarized DFT+U method. The calculations showed that the high-spin configuration of Fe³⁺ ions (3d⁵, S = 5/2) is energetically stable. The strong hybridization between the Fe 3d and O 2p orbitals creates an exchange separation (~2–3 eV) and forms additional impurity states in the band gap. As a result, the effective band gap narrows and the optical and magnetic properties of the material change significantly. The obtained results indicate that Fe-doped ZnO is promising in the fields of spintronics and photocatalysis.
References
1. Özgür Ü., Alivov Y.I., Liu C., Teke A., Reshchikov M.A., Dogan S., Avrutin V., Cho S.-J.,
Morkoç H. A comprehensive review of ZnO materials and devices // J. Appl. Phys. – 2005. – Vol. 98.
– P. 041301.
2. Dietl T., Ohno H., Matsukura F., Cibert J., Ferrand D. Zener model description of
ferromagnetism in zinc-blende magnetic semiconductors // Science. – 2000. – Vol. 287. – P. 1019–1022.
3. Perdew J.P., Burke K., Ernzerhof M. Generalized Gradient Approximation Made Simple //
Phys. Rev. Lett. – 1996. – Vol. 77. – P. 3865–3868.
4. Blöchl P.E. Projector augmented-wave method // Phys. Rev. B. – 1994. – Vol. 50. – P. 17953–
17979.
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5. Dudarev S.L., Botton G.A., Savrasov S.Y., Humphreys C.J., Sutton A.P. Electron-energy-loss
spectra and the structural stability of nickel oxide: An LSDA+U study // Phys. Rev. B. – 1998. – Vol.
57. – P. 1505–1509.
6. Van de Walle C.G., Neugebauer J. First-principles calculations for defects and impurities:
Applications to III-nitrides // J. Appl. Phys. – 2004. – Vol. 95. – P. 3851–3879.
