摘要
本文采用密度泛函理论系统地研究了过渡金属原子Co和Ni单掺杂和双掺杂ZnO纳米线的结构、电子性质和磁性质.所有掺杂纳米线的束缚能都为负值,表明掺杂过程是放热的. Co原子趋于占据纳米线中间位置,而Ni原子趋于占据纳米线表面位置.所有掺杂纳米线能隙都小于纯纳米线能隙,并显示出直接带隙半导体特性.纳米线的总磁矩主要来源于磁性原子的贡献. Co掺杂纳米线出现了铁磁和反铁磁两种耦合状态;而Ni掺杂纳米线出现了铁磁、反铁磁和顺磁三种耦合状态.
The gerometric structures, electronic and magnetic properties of the Co and Ni single doped and double doped ZnO nanowires are systematically studied by using density functional theory. It is found that the binding energies of the doped nanowires are negative, which indicates that the doping process is an exothermic reaction. The Co atom tends to occupy the intermediate position, while the Ni atom tends to occupy the surface position. All doped nanowires show direct band gap semiconductor behavior with the narrow energy gap. The magnetic moments of the nanowires mainly originate from the 3 d orbitals of magnetic atoms. Two ferromagnetic and antiferromagnetic coupling states appear in the Co-doped nanowires, while three ferromagnetic, antiferromagnetic and paramagnetic coupling states appear in the Ni-doped nanowires.
作者
陈红霞
谢建明
童巧英
庄国策
CHEN Hong-Xia;XIE Jian-Ming;TONG Qiao-Ying;ZHUANG Guo-Ce(College of New Energy and Electronic Engineering, Yancheng Teachers University, Yancheng 224007, China)
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2019年第3期518-522,共5页
Journal of Sichuan University(Natural Science Edition)
基金
国家自然科学基金(11247235,11404279,11547263,61504118)
江苏省青蓝工程(QLP)
关键词
纳米线
电子性质
磁性质
密度泛函理论
Nanowire
Electronic property
Magnetic property
Density functional theory
