掺杂非金属元素B、N和O对单层PC6电学和磁学性质的影响

Effects of Doped Non-Metallic Elements B, N and O on Electronic and Magnetic Properties of Monolayer PC6

本文采用基于密度泛函理论的第一性原理计算方法,研究了非金属元素B、N和O掺杂对单层PC6的电子结构和磁学性质的影响。本征体系单层PC6是直接带隙半导体,没有磁性。计算结果表明,掺杂非金属元素B、N和O使得单层PC6发生了局域结构畸变。此外,这三种非金属元素掺杂对单层PC6的电学性质产生了影响,使得单层PC6发生了从半导体到导体的转变。更为有趣的是,B和O两种非磁性元素的引入使原本没有磁性的单层PC6具有了磁性。

The first principles calculations method based on density functional theory in this paper is used to study the influence of the doped non-metallic elements B, N and O on the electronic structure and magnetic properties of monolayer PC6. The intrinsic system PC6 is a direct band gap semiconductor without magnetism. The calculation results show that, the introduction of non-metallic elements B, N and O induces local structural distortion in monolayer PC6. In addition, doping these three non-metallic elements has an impact on the electronic properties of monolayer PC6, making the monolayer PC6 change from semiconductor to conductor. More interestingly, the introduction of non-magnetic atoms B and O makes the original non-magnetic monolayer PC6 possess magnetism.