Non collinear Magnetism and Phonon Dispersion Relation in Vacancy Induced Phosphorene Monolayer

TL;DR

This study investigates the electronic, magnetic, and phonon properties of vacancy-induced phosphorene monolayers, revealing metallic behavior and magnetic ordering through first-principles calculations, with implications for 2D material applications.

Contribution

It provides a comprehensive ab initio analysis of vacancy and doped vacancy effects on phosphorene's electronic, magnetic, and phononic properties, including magnetic ordering and phonon dispersion.

Findings

Vacancy induces metallic behavior in phosphorene.

Both ferromagnetic and antiferromagnetic orderings are observed.

Phonon dispersion correlates with electronic density of states.

Abstract

We have studied the electronic, magnetic and linear phonon dispersion behavior of Phosphorene monolayer using rst principle based ab initio method. Phosphorene monolayer is a semiconducting system with a dimensional dependent variable range of band gap. Vacancy has been done to study the geometry and physical behavior of the monolayer system. Pristine, vacancy induced monolayer and vacancy induced doped monolayer are included in the calculation. Dopant concentration has been well checked via optimization algorithm to maintain the dilute magnetic semiconducting behavior of the monolayer system. Density of states and partial density of state indicates the contribution of individual orbitals in the system. Band closing nature in observed in vacancy and doped vacancy states indicating closed dense states and metallic behavior of the perturbed phases. Both antiferromagnetic and ferromagnetic ordering is included in our calculation to get a charm of both ordering in the physical properties of the system. Landau energy level distribution is mapped via Fermi surface with linear dispersion relation in terms of phonon vibrational density of states and linear dispersion relations. The results of linear phonon density of states corroborating with electronic density of states.