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论文摘要

C掺杂ZnS纳米线电子性质和磁性质

Electronic and magnetic properties of C-doped ZnS nanowires

作者:周殿凤(盐城师范学院新能源与电子工程学院);陈红霞(盐城师范学院新能源与电子工程学院);庄国策(盐城师范学院新能源与电子工程学院)

Author:ZHOU Dian-Feng(College of Physical Science and Electronic Techniques, Yancheng Teachers University);CHEN Hong-Xia(College of Physical Science and Electronic Techniques, Yancheng Teachers University);ZHUANG Guo-Ce(College of Physical Science and Electronic Techniques, Yancheng Teachers University)

收稿日期:2016-07-15          年卷(期)页码:2016,53(6):1307-1311

期刊名称:四川大学学报: 自然科学版

Journal Name:Journal of Sichuan University (Natural Science Edition)

关键字:掺杂;纳米线;电子性质;磁性质;密度泛函理论

Key words:Doping; Nanowire; Electronic property; Magnetic property; Density functional theory

基金项目:国家自然科学基金

中文摘要

运用第一性原理方法研究了C掺杂ZnS纳米线的电子性质和磁性质。研究发现C原子趋于替代纳米线表面的S原子。所有掺杂纳米线显示了半导体特性。纳米线的总磁矩主要来源于C原子2p轨道的贡献。由于杂化,相邻的Zn原子和S原子也产生了少量自旋。在超原胞内,C、Zn和S原子磁矩平行排列,表明它们之间是铁磁耦合。铁磁态和反铁磁态的能量差达到了121meV,表明C掺杂ZnS纳米线可能存在室温铁磁性,这在自旋电子学领域有很大应用前景。

英文摘要

The electronic and magnetic properties of ZnS nanowires (NWs) doped with C atom are studied in terms of the first-principle calculation. The result shows that C atom preferring to the surface position. All of the doped NWs show semiconductor character. The magnetic moments are mainly contributed by the C-2p orbital. Due to the hybridization interaction,a small magnetic moment is also induced in nearest neighboring Zn and S atoms. The magnetic moments of the C, Zn, and S atoms in the super cell have the same direction, indicating ferromagnetic coupling between them. The large energy difference (121 meV) between the ferromagnetic and antierromagnetic state implies room-temperature ferromagnetism for C-doped ZnS NWs, which has great potential in spintronic devices.

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