Manipulable ferromagnetic properties and half-metallic behavior in hole-doped PbClI monolayer: A DFT study

Abstract

The remarkable performance exhibited by two-dimensional (2D) materials holds tremendous promise for transformative applications in the domains of electronics and spintronics. This study through first-principles calculations presents a systematic investigation of the novel 2D material PbClI monolayer. It is found that the PbClI monolayer exhibits desirable semiconductor properties, characterized by a large gap of 3.75 eV. Furthermore, it has been observed that mechanical strain can effectively tune this bandgap. Importantly, due to its unique flat valence band edge, hole doping in PbClI gives rise to pronounced features of ferromagnetism and half-metallicity, and hole doping levels can effectively tune its magnetic properties, including magnetic coupling strength, easy magnetization axis, and Curie temperature. In addition, PbClI monolayer shows outstanding multidirectional piezoelectricity. The calculations serve as a pivotal theoretical framework for the realization of stable magnetism in 2D materials.The study uncovers the vast possibilities in PbClI monolayer to position it as a potential candidate in the domains of spintronics and optoelectronics.