Interstitial Zn-modulated ferromagnetism in Co-doped ZnSe
Abstract
A theoretical investigation on ground state magnetic order of Co-doped ZnSe was performed by using first-principles plane-wave pseudo potential method. Calculations verified the antiferromagnetic character of Co-doped ZnSe compounds. Defect calculations represented that the incorporation of one interstitial Zn could change the ground state of Co-doped ZnSe from antiferromagnetic to ferromagnetic order. The ferromagnetic mechanism was given based on a band structure model, according to which we speculated that two interstitial Zn would make the ferromagnetism more stable, while three interstitial Zn would not. First-principles calculations verified our speculation. In addition, the little formation energy of interstitial Zn shows that ferromagnetism of Co-doped ZnSe can be obtained easily in Zn-rich environment. The Curie temperature is up to 422 K by a rough estimation. Therefore Co-doped ZnSe is a prospective material for room temperature ferromagnetic semiconductor devices. Our theoretical results provide some guidances for experimental preparations and applications of ferromagnetic Co-doped ZnSe.
- Publication:
-
Materials Research Express
- Pub Date:
- October 2019
- DOI:
- 10.1088/2053-1591/ab20de
- Bibcode:
- 2019MRE.....6j6121Y
- Keywords:
-
- intrinsic defect modulated ferromagnetism;
- dilute magnetic semiconductors;
- ZnSe;
- band structure model