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[1] 陈红霞[1] 庄国策[1] ZHOU Dian-Feng CHEN Hong-Xia ZHUANG Guo-Ce(College of Physical Science and Electronic Techniques, Yancheng Teachers University, Yancheng 224002, Chin)

机构地区：[1]盐城师范学院新能源与电子工程学院,盐城224000

出　　处：《四川大学学报（自然科学版）》2016年第6期1307-1311,共5页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(11247235;11404279;11547263);江苏省青蓝工程(QLP)

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.The electronic and magnetic properties of ZnS nanowires （NWs） doped with C atom are stud- ied in terms of the first-principle calculation. The result shows that C atom preferring to the surface po- sition. All of the doped NWs show semiconductor character. The magnetic moments are mainly contrib- uted 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 differ- ence （121 meV） between the ferromagnetic and antierromagnetic state implies room-temperature ferro- magnetism for C-doped ZnS NWs, which has great potential in spintronic devices.

关 键 词：掺杂 纳米线 电子性质 磁性质 密度泛函理论 

分 类 号：O469[理学—凝聚态物理]