Ni 掺杂ZnO纳米线的电子结构与磁性

引用本文: 张富春, 张威虎, 董军堂, 张志勇. Ni 掺杂ZnO纳米线的电子结构与磁性[J]. 物理化学学报, 2011, 27(10): 2326-2332. doi: 10.3866/PKU.WHXB20111016 shu

Citation: ZHANG Fu-Chun, ZHANG Wei-Hu, DONG Jun-Tang, ZHANG Zhi-Yong. Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires[J]. Acta Physico-Chimica Sinica, 2011, 27(10): 2326-2332. doi: 10.3866/PKU.WHXB20111016 shu

Ni 掺杂ZnO纳米线的电子结构与磁性

基金项目:
国家自然科学基金(60976069) (60976069)

陕西省自然科学基金(2010JM8020) (2010JM8020)

陕西省教育厅专项科研基金(2010JK923, 11JK0846) (2010JK923, 11JK0846)

延安大学博士科研启动基金(YD2009-01)资助项目 (YD2009-01)

摘要: 采用自旋极化密度泛函理论系统研究了Ni 掺杂ZnO纳米线的电子结构、磁学和光学性质. 磁学性质计算结果显示六种Ni 掺杂ZnO纳米线的磁性耦合体系出现了铁磁(FM)、反铁磁(AFM)和顺磁(PM)三种不同的耦合状态. 能量计算结果表明Ni 原子在纳米线外表面沿[0001]方向替代Zn原子时能量最低, 体系的AFM耦合相对稳定, AFM体系表现出金属性. 态密度计算结果显示FM耦合在费米能级附近出现了明显的自旋极化现象,发生了强烈的Ni 3d 和O 2p 杂化效应, 掺杂产生的磁矩主要来源于Ni 3d 未成对轨道电子和部分O 2p 轨道电子的贡献, FM耦合表现出半金属性. 另外, 光学性质计算结果显示Ni 掺杂ZnO纳米线的远紫外吸收峰发生了红移现象, 而380 nm附近的近紫外吸收峰发生了明显的蓝移现象, 在整个紫外区都表现出了优异的发光性能.以上结果表明Ni 掺杂ZnO纳米线是一种很有前途的磁光电子材料.

关键词:

English

Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires

1.
1. College of Physics & Electronic Information, Yan'an University, Yan'an 716000, Shannxi Province, P. R. China;
2. School of Information Science and Technology, Northwest University, Xi'an 710127, P. R. China
Received Date: 30 May 2011
Available Online: 27 September 2011
Fund Project:
国家自然科学基金(60976069)

陕西省自然科学基金(2010JM8020)

陕西省教育厅专项科研基金(2010JK923, 11JK0846)

延安大学博士科研启动基金(YD2009-01)资助项目

Abstract: Based on spin-polarized density functional theory we studied the electronic structures, magnetic and optical properties of Ni-doped ZnO nanowires. The magnetic results show that three magnetic coupling states are present: ferromagnetic (FM), antiferromagnetic (AFM), and paramagnetic (PM) states for the six kinds of Ni-doped configurations. The calculated energy results indicate that antiferromagnetic coupling is more stable when Ni atoms substitute for Zn atoms in the ZnO nanowires on the outside surface along the [0001] direction. AFM coupling has a metallic nature. The FM results from the density of states show that the spin polarization phenomenon appears near the Fermi level and causes strong hybridization between Ni 3d and O 2p. Moreover, the magnetic moments mainly originate from the unpaired electrons of the Ni 3d orbitals and the electrons of the O 2p orbitals contribute a little to the magnetic moments. The coupling of FM has a half-metal nature. In addition, the optical properties indicate that the absorption peaks show a significant red shift and od emission in the far UV band while a blue shift is apparent for the near UV band (380 nm). These results indicate that the Ni-doped ZnO nanowires are promising magneto-optical electronic materials and they can be used for nanoscale spintronics device materials.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

Ni 掺杂ZnO纳米线的电子结构与磁性

English

Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

Ni 掺杂ZnO纳米线的电子结构与磁性

English

Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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