The effect of anidot vacancies and H-passivation of phosphorene structure on its electronic and magnetic properties

In this study, the electronic and magnetic properties of monolayer phosphorene through spin polarized density functional theory are investigated. The monolayer phosphorene is a p-type nonmagnetic semiconductor. Phosphorene has many applications in electronic devices such as transistors and ionic batteries, but no magnetic properties of pristine phosphorene limits its applications in spintronic devices. By applying antidote vacancy defect with 6 atoms vacancies, the sample becomes magnetic and this issue is resolved. For this purpose, we use a supercell of 64 atoms. In addition, the energy bandgap of the structure decreases from 1.50eV to 0.33eV by applying defect, and the structure transits to the n-type semiconductor. By H-passivating, the energy bandgap increases to the value 1.73eV. The semiconductor type of this sample returns to its initial type, p-type. With structural engineering, it is possible to design the sample with the desired bandgap energy and magnetic property, and fabricate in the Lab for the desired application.