Issue 14, 2013
From the journal:

Physical Chemistry Chemical Physics

Investigation of magnetic properties induced by group-V element in doped ZnO

Ying-Bo Lu,ab   Ying Dai,*a   Meng Guo,a   Lin Yua  and  Baibiao Huanga  

* Corresponding authors

a School of physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, China
E-mail: Daiy60@sina.com
Fax: +86 531 88377032
Tel: +86 531 88377035x8317

b School of Space Science and Physics, Shandong University, Weihai, China
E-mail: lyb@sdu.edu.cn
Tel: +86 631 5688751

Abstract

For the potential applications in spintronics, we examine systematically the electronic properties of group-V elements (X) doped ZnO to investigate the magnetic properties induced by X based on density functional theory calculations. Our results indicates that X atoms doped in the form of a substitutional X atom at an O anion site (XO) and at a Zn cation site combining with two Zn vacancies (XZn–2VZn complex) under different circumstances can introduce magnetism. The magnetism comes from the p–p and p–d coupling interaction between the dopant X-p orbitals and the host O-2p and Zn-3d orbitals. The stability of the ferromagnetism (FM) phase induced by XO defects decreases with the increase of dopant atomic number due to the lower electronegativity value, which can be interpreted by the phenomenological band-coupling model. The origin of the magnetism induced by XZn–2VZn is similar to that of the Zn vacancy (VZn) in ZnO and comes from the O-2p orbitals dominantly. The FM stability introduced by XZn–2VZn decreases with the order N < Sb < As < P, which is ascribed to the delocalization of the O-2p orbitals. The results mean that 3p/4p/5p dopants could also make ZnO materials into diluted magnetic semiconductors.

Graphical abstract: Investigation of magnetic properties induced by group-V element in doped ZnO

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Article information

DOI
https://doi.org/10.1039/C3CP44047H
Article type
Paper
Submitted
14 Nov 2012
Accepted
05 Feb 2013
First published
06 Feb 2013

Phys. Chem. Chem. Phys., 2013,15, 5208-5214

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Investigation of magnetic properties induced by group-V element in doped ZnO

Y. Lu, Y. Dai, M. Guo, L. Yu and B. Huang, Phys. Chem. Chem. Phys., 2013, 15, 5208 DOI: 10.1039/C3CP44047H

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