Defect formation and magnetic properties of carbon-doped ZnO nanowires by the first principles

被引：8

作者：

Shi, Li-Bin ^{[1
]}

Li, Ming-Biao ^{[1
]}

Fei, Ying ^{[1
]}

机构：

[1] Bohai Univ, Sch Math & Phys, Liaoning 121013, Jinzhou, Peoples R China

来源：

SOLID STATE SCIENCES | 2013年 / 16卷

关键词：

The first principles; Semiconductor; Ferromagnetism; Defect; ROOM-TEMPERATURE FERROMAGNETISM; POINT-DEFECTS; NANOTUBES;

D O I：

10.1016/j.solidstatesciences.2012.10.009

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Theoretical calculation based on density functional theory (DFT) and local density approximation (LDA) with Hubbard parameters has been carried out in studying defect formation energy, transition energy and ferromagnetism of carbon-doped ZnO nanowires (NW). The formation and ionization characteristics of the defects [C-O (B), C-O (S), C-zn (B), V-O (B), V-zn (B), I-O (oct) and I-zn (oct)] in ZnO NW are analyzed in the text. Ferromagnetic (FM) and antiferromagnetic (AFM) coupling between C atoms are also investigated by 9 different configurations. The FM and AFM stability are explained by the interaction of C energy level. In addition, the vacancies [V-O (B) and Vzn (B)] and interstitials [I-O (oct) and I-zn (oct)] affecting the FM coupling are also investigated. It is found that magnetic moment of C 2p can be mediated by these defects. (C) 2012 Elsevier Masson SAS. All rights reserved.

引用

页码：21 / 28

页数：8

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