Abstract
ZnO-based diluted magnetic semiconductors have high prospects in spintronics applications. In this study, the electronic and magnetic properties of Fe-doped MgZnO are studied by density functional theory calculations. The investigations of the band structure, total density of states, and projected density of states revealed a strong correlation between Mg and O atoms in addition to the magnetism and impurity level generated by the Fe atoms. In the spin charge density and band structure of 2.78% Fe-doped MgZnO, Fe atoms always cause paramagnetic coupling with oxygen atoms bonded around them, and when the initial magnetic moments were parallel, the band gap is broadened in the opposite channel. On the contrary, when the initial magnetic moments are anti-parallel, the band gap is narrowed in both the spin-up and spin-down channels. This shows that the initial magnetic moments have a great influence on the band structure, giving another way to tune the gap dynamically.
Highlights
Diluted magnetic semiconductors (DMSs) have a wide range of application prospects in optoelectronics and spin devices, attracting increasing attention
We showed that the initial magnetic moments have a great in uence on the total magnetic moment and on the band structure, giving another way to tune the electronic and magnetic properties dynamically
The value of U was set to 3.8 eV for the delectrons of Zn atoms, the band gap was still smaller than the experimental values and the lattice constant was more consistent with the experimental results
Summary
Diluted magnetic semiconductors (DMSs) have a wide range of application prospects in optoelectronics and spin devices, attracting increasing attention They are usually fabricated by incorporating transition elements, the ferromagnetic elements such as Fe, Co and Ni, into nonferromagnetic semiconductors.[1,2,3,4]. This is because ZnO is a wide direct band gap (3.37 eV) semiconductor with unique physical and chemical properties, a large exciton binding energy (60 MeV) at room temperature, and other advantages such as environment friendliness, availability of different preparation methods, relatively low cost.[10,11]. It is interesting and important to study the electronic and magnetic properties of ZnO-based DMS experimentally and theoretically, which have been seldomly reported.[13,14] With this consideration, the rst-principle calculations are employed to study Fe-doped MgZnO. We showed that the initial magnetic moments have a great in uence on the total magnetic moment and on the band structure, giving another way to tune the electronic and magnetic properties dynamically
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