碳、氧、硫掺杂二维黑磷的第一性原理计算

基于密度泛函理论的第一性原理平面波赝势方法,研究了二维黑磷中的碳原子(C P)、氧原子(C P)、硫原子(S P)掺杂的几何结构、磁学性质和电子结构.发现掺杂体系结构稳定,C P和O P体系形变较大,而S P体系形变较小;二维黑磷本身无磁矩,掺杂后都具有1μB的总磁矩.由于掺杂体系具有稳定的铁磁性,使其在自旋电子器件方面可发挥重要的作用.

First-principles calculations of phosphorene doped with carbon,oxygen and sulfur

Using first-principles calculations based on density functional theory and plane pseudo-potential method, we investigate the geometric structures, magnetic properties and electronic structures of phosphorene with phosphorus substituted by carbon (C_P), oxygen (O_P) and sulfur (S_P). The results show that the phosphorene with S_P presents a less geometric distortion than with O_P and C_N. Although the pure phosphorene is non-magnetic, all the doped systems are magnetic, each with a magnetization value of 1 μ_B per cell. The doped systems with stable ferromagnetism play an important role in developing spin electric devices.
Keywords：phosphoreneelectronic structuresmagnetic propertiesfirst-principles calculations