中文摘要：

采用基于密度泛函理论的第一性原理计算方法,研究了单层黑磷的缺陷和硫（S）掺杂体系的几何结构、电子结构和磁性质。缺陷体系分别研究了去掉一个和两个磷（P）原子的结构,而硫掺杂体系分别研究了掺杂一个和两个S原子的结构。研究发现,P缺陷和S掺杂都不同程度地改变了黑磷的带隙;纯净黑磷是没有磁矩的,但是去掉一个P原子和掺杂一个S原子的体系却具有1μB的磁矩,其它体系并没有表现出磁性,这对黑磷磁性性质的研究具有重要意义。

英文摘要：

First- principles calculations based on density functional theory are applied to investigate the geometric and electronic structures and magnetic properties of defective and sulfur doped mono- black phosphorene.The defect systems include the structures with one or two P atomsremoved from mono- black phosphorene,and the sulfurdoped systems include the structures with one or two S atoms doped. It is found that both defect and sulfur-doping affect the phosphorene＇s band gaps to some extent. The pure black phosphorene has no magnetism,but when either removing one P atom or doping one S atom,the system has a magnetic moment of 1μB. This work is useful for studying the magnetic properties of black phosphorene.