Magnetism and band gap narrowing in Cu-doped ZnO

被引：184

作者：

Ferhat, M. ^{[1
]}

Zaoui, A. ^{[2
]}

Ahuja, R. ^{[3
]}

机构：

[1] Univ Sci & Technol Oran, LEPM, Dept Phys, Oran 3100, Algeria

[2] Univ Sci & Technol Lille, Polytech Lille, UMR 8107, LML, F-59655 Villeneuve Dascq, France

[3] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

来源：

APPLIED PHYSICS LETTERS | 2009年 / 94卷 / 14期

关键词：

ab initio calculations; copper; density functional theory; electronic density of states; energy gap; ferromagnetic materials; II-VI semiconductors; magnetic moments; semimagnetic semiconductors; spin polarised transport; wide band gap semiconductors; zinc compounds; SEMICONDUCTORS;

D O I：

10.1063/1.3112603

中图分类号：

O59 [应用物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

First-principles calculations based on density functional theory are performed to study the magnetic, electronic, and optical properties of ZnO doped with 6.25%, 12.5%, and 18.75% of Cu. The Cu dopants are found spin polarized, and a net magnetic moment of 0.57 mu(B) is found for Cu at a composition of 6.25%. The calculations confirm an appreciable band gap reduction in ZnO in agreement with recent experimental results. The analysis of the partial density of states reveals that ferromagnetism and narrowing of ZnO band gap are due principally to the strong p-d mixing of O and Cu.

引用

页数：3

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