Prediction of band gap reduction and magnetism in (Cu, S)-codoped ZnO

被引：18

作者：

Wu, Yifang ^{[2
]}

Chen, Houyang ^{[1
]}

机构：

[1] SUNY Buffalo, Dept Chem & Biol Engn, Buffalo, NY 14260 USA

[2] Heze Univ, Dept Chem & Chem Engn, Heze 274015, Shandong, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2012年 / 324卷 / 13期

关键词：

Band gap reduction; Magnetism; ZnO; Density functional theory; Formation energy; Binding energy; DOPED ZNO; FERROMAGNETISM;

D O I：

10.1016/j.jmmm.2012.02.035

中图分类号：

T [工业技术];

学科分类号：

120111 [工业工程];

摘要：

By employing a density functional theory plane-wave pseudopotential method, we investigated band gap reduction and magnetism as well as electronic structures of (Cu, S)-codoped ZnO. Our calculations indicated that Cu and/or S-doped ZnO can reduce the band gap of ZnO. The (Cu, S)-codoped ZnO has a large band gap reduction of 0.37 eV, two times larger than that in Cu-doped ZnO. S atom has no contribution for the total magnetic moment of (Cu, S)-codoped ZnO, whereas it plays a central role in spin-polarizing of both Cu and S dopants due to strong coupling between Cu 3d and S 3p states. This would offer a new strategy for designing narrow band gap devices with magnetism. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：2153 / 2157

页数：5

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