Tunable Optical Properties in Magnetic Phosphorene

Over the past few years have been seen the discovery, investigation, and utilization of a greater variety of two-dimensional (2D) materials. These materials are atomic-scale thickness layered crystalline structures with in-plane atoms covalently bonded to one another and adjacent layers to combine with weak Van der Waals interactions. These materials are unique properties and the discovery of graphene built a platform to investigate 2D materials experimentally in synthesizing, transferring, and characterizing, as well as theoretically in electronic structure, magnetism, optoelectronics, and many more. Among the newest members of the 2D materials family, phosphorene has shown highly anisotropic properties and unique optical and optoelectronic properties through its puckered structure. In this work, we have systematically studied the electronic, magnetic, and optical properties of phosphorene substituted with transition metal atoms through first-principle based density functional theory. We have designed our system by replacing the phosphorus atoms with transition metal atoms in 2.7% and 11.1% substitution concentrations. As a transition metal atom is substituted, the semiconductor nature of phosphorene becomes bipolar magnetic (2.7% Cr substitution), half-metallic (2.7%, 11.1% V substitution), and magnetic metal (2.7% Fe and Mn case) states. The complex dielectric function of transition metal atom substituted phosphorene was calculated by using linear response theory-based Kubo - greenwood formula, which manifests the energy band of solid and explains the various spectral knowledge.