%0 Journal Article
%T 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<br>Effects of Doped Non-Metallic Elements B, N and O on Electronic and Magnetic Properties of Monolayer PC6
%A 高佳喜
%A 刘光华
%J Modern Physics
%P 146-153
%@ 2161-0924
%D 2022
%I Hans Publishing
%R 10.12677/MP.2022.126015
%X 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。<br />
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.
%K 单层PC6，第一性原理，掺杂，电学性质，磁学性质
%K Monolayer PC6
%K First-Principles Calculations
%K Doped
%K Electronic Properties
%K Magnetic Properties
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=57914