3d过渡金属掺杂对Cd_(12)O_(12)纳米线电子和磁性能的影响

Effect of 3d-transition metal doping on the electronic and magnetic properties of Cd_(12)O_(12)nanowires

采用基于密度泛函理论的第一性原理计算方法,系统研究了3d过渡金属元素(Sc、Ti、Cr、Mn、Co、Cu和Zn)掺杂Cd_(12)O_(12)纳米线的几何结构,电子结构和磁性.结果表明:所有掺杂体系均是热力学稳定的;掺杂Ti或Zn时体系保留了原有的非磁半导体特性,掺杂Mn、Co或Cu时能够实现磁性半导体态,而在掺杂Sc(Cr)时体系转变为非磁性金属态(磁性金属态).研究结果表明,掺杂3d过渡金属元素的Cd_(12)O_(12)纳米线在电子、光电和自旋电子学领域具有潜在的应用价值.

Adopting the first-principles calculation based on the density functional theory,the geometrical structures,electronic structures and magnetic properties of 3 d-transition metal(Sc,Ti,Cr,Mn,Co,Cu and Zn) doped Cd_(12)O_(12) nanowires are systematically investigated.The results show that all the doping systems are thermodynamically stable.The system retains the original characteristics of non-magnetic semiconductor with doping Ti or Zn.When Mn,Co or Cu is doped,the magnetic semiconducting state can be realized.While when Sc(Cr) is doped,the system changes to non-magnetic metallic state(magnetic metallic state).The results show that the Cd_(12)O_(12) nanowires doped with 3 d transition metal elements have potential applications in the fields of electronics,optoelectronics and spintronics.