C掺杂ZnS纳米线电子性质和磁性质

Electronic and magnetic properties of C-doped ZnS nanowires

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。

Abstract:

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.