The effect of vacancies on the magnetic and optical properties of monolayer alpha lead oxide (?-PbO): A density functional theory study

In this study, we analyzed the effect of vacancies on the structural, electronic, magnetic, and optical properties of monolayer ??-PbO using density functional theory (DFT). We found that the most significant atomic displacements occurred in the direction away from the Pb vacancy site in the monolayer ??-Pb0.94O system. Bandgaps of 2.424 eV and 1.144 eV were obtained for monolayer ??-PbO and ??-PbO0.94 systems, respectively. The monolayer ??-PbO and ??-PbO0.94 systems also exhibited non-magnetic properties. However, monolayer ??-Pb0.94O showed half-metallic ferromagnetic behavior with a total magnetic moment of 1.56 ??B per cell, which was promoted by the dangling bonds of O atoms around the vacancy site. Monolayer ??-Pb0.94O also had a more plasmonic state and optical dichroism than the monolayer ??-PbO and ??-PbO0.94 systems. These results indicate the essential properties of monolayer ??-PbO with Pb vacancies for potential nonlinear plasmonic device applications.

Automated summary

In this study, the effects of vacancies on the properties of monolayer ??-PbO were investigated using DFT. The results showed that the monolayer ??-Pb0.94O exhibited half-metallic ferromagnetic behavior and stronger plasmonic state and optical dichroism, which are important for potential applications in nonlinear plasmonic devices.