C掺杂ZnO纳米线的磁性研究
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摘要
运用第一性原理方法研究了C掺杂ZnO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O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O原子也产生了少量自旋.在超原胞内,C、Zn和O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186meV,表明C掺杂ZnO纳米线可能存在室温铁磁性,在自旋电子学领域有很大应用前景.
The electronic and magnetic properties of ZnO nanowires doped with C atom are studied in terms of the first-principle calculation. The result shows that C atom prefers to the surface position. All of the doped nanowires 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 O atoms. The magnetic moments of the C, Zn, and O atoms in the super cell have the same direction, indicating ferromagnetic coupling between them. The large energy difference between the ferromagnetic and antiferromagnetic states implies room-temperature ferromagnetism for C-doped ZnO nanowires, which has great potential in spintronic devices.
The electronic and magnetic properties of ZnO nanowires doped with C atom are studied in terms of the first-principle calculation. The result shows that C atom prefers to the surface position. All of the doped nanowires 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 O atoms. The magnetic moments of the C, Zn, and O atoms in the super cell have the same direction, indicating ferromagnetic coupling between them. The large energy difference between the ferromagnetic and antiferromagnetic states implies room-temperature ferromagnetism for C-doped ZnO nanowires, which has great potential in spintronic devices.
引文
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[3] Fan S W,Yao K L,Liu Z L.Half-metallic ferromagnetism in C-doped ZnS:Density functional calculations [J].Appl.Phys.Lett.,2009,94:152506.
[4] Long R,English N J.Magnetic properties of first-row element-doped ZnS semiconductors:A density functional theory investigation [J].Phys.Rev.B,2009,80:115212.
[5] Chen H X.First-principles study on the magnetic property of C-doped wurtzite ZnS [J].Phys.Lett.A,2011,375:2444.
[6] Pan H,Feng Y P,Wu Q Y,et al.Magnetic properties of carbon doped CdS:A first-principles and Monte Carlo study [J].Phys.Rev.B,2008,77:125211.
[7] Wang Y,Huang Y,Yue Z N.Research advance on doping and characteristics of ZnO nanowires [J].J.Magn.Mater.Dev.,2010,41:1
[8] Peng H W,Xiang H J,Wei S H,et al.Origin and enhancement of hole-induced ferromagnetism in first-row d0 semiconductors [J].Phys.Rev.Lett.,2009,102:017201.
[9] El Amiri A,Lassri H,Hlil E K,et al.Explanation of ferromagnetism origin in C-doped ZnO by first principle calculations [J].J.Magn.Magn.Mater.,2015,374:338.
[10] Pan H,Yi J B,Shen L,et al.Room-temperature ferromagnetism in Carbon-doped ZnO[J].Phys.Rev.Lett.,2007,99:127201.
[11] Zhou S Q,Xu Q Y,Potzger K,et al.Room temperature ferromagnetism in Carbon-implanted ZnO [J].Appl.Phys.Lett.,2008,93:232507.
[12] Perdew J P,Burke K,Ernzerhof M.Generalized gradient approximation made simple [J].Phys.Rev.Lett.,1996,77:3865.
[13] Mulliken R S.Electronic population analysis on LCAO×MO molecular wave functions.II.Overlap populations,bond orders,and covalent bond energies [J].J.Chem.Phys.,1955,23:1841.
[14] Chen H X,Shi D N,Qi J S.Comparative studies on magnetic properties of ZnS nanowires doped with transition-metal atoms [J].J.Appl.Phys.,2011,109:084338
[15] Zhou D F,Chen H X,Zhuang G C.Electronic and magnetic properties of C-doped ZnS nanowires [J].J.Sichuan Univ.:Nat.Sci.Ed.(四川大学学报:自然科学版),2016,53:1307
[16] Li J S,Xie J M,Zhuang G C.Structures and magnetic properties of Cu-doped ZnS nanowires [J].J.Sichuan Univ.:Nat.Sci.Ed.(四川大学学报:自然科学版),2017,54:1026.