Stimuli assisted electronic, magnetic and optical phase control in CrOBr monolayer

Abstract

The recent emergence of two-dimensional (2D) magnetic materials with intrinsic long-range magnetic ordering have opened up the avenue of fundamental physics and low-dimensional spintronics application. In this work, First-principles based investigation has been carried out to explore the effect of pressure, strain, and electric field to tune the electronic, magnetic and optical properties of the monolayer CrOBr. Specifically, the bandgap (electronic and optical), magnetic moment, Curie temperature ( T c ), and absorption spectra could be modulated under the application of these stimuli. We examined the thermodynamical, dynamical, and mechanical stability of this system by computing the formation energy, phonon band structure, and Young’s modulus, respectively. An electro-magnetic phase crossover from ferromagnetic semiconducting to antiferromagnetic metallic state and high temperature ferromagnetic ordering ∼ 600 K was observed under the influence of external stimuli, with ∼ 350% enhancement from its unperturbed configuration. Furthermore, the CrOBr monolayer has been found to be an attractive candidate for optoelectronic applications as it is a semiconductor and shows a red shift in the absorption spectrum under the application of an external electric field. Our studies provide an improved and complete analysis of monolayer CrOBr and shed light on its potential for electronic phase engineering, optoelectronics, and 2D spin circuit design.